diff --git a/.flake8 b/.flake8 new file mode 100644 index 0000000..955927a --- /dev/null +++ b/.flake8 @@ -0,0 +1,2 @@ +[flake8] +exclude = .git,__pycache__,venv diff --git a/README.md b/README.md index 3bb94a1..61c2ca7 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,8 @@ +# WIP +1. add a threshold +2. test with additional functions +3. continue test driven development of best_candidate... + # scisample `scisample` is a Python 3 package that implements a number of parameter @@ -25,7 +30,7 @@ are written in the YAML markup language. 1. `pytest tests` 1. `pytest --cov=scisample tests/` -# Community +# Community `scisample` is an open source project. Questions, discussion, and contributions are welcome. Contributions can be anything from new @@ -40,7 +45,7 @@ branch on the scisample repository. Your PR must pass `scisamples`'s unit tests and documentation tests, and must pass most `flake8` and `pylint` tests. We enforce these guidelines with our CI process. Please see [CONTRIBUTING.md](./CONTRIBUTING.md) for -more information. +more information. # Code of Conduct diff --git a/bin/pgen_scisample.py b/bin/pgen_scisample.py index d4d15d2..e94e9ab 100644 --- a/bin/pgen_scisample.py +++ b/bin/pgen_scisample.py @@ -24,12 +24,15 @@ def get_custom_generator(env, **kwargs): except ValueError: raise Exception("this pgen code requires SAMPLE_DICTIONARY " + "to be defined in the yaml specification") - return new_sampler(SAMPLE_DICTIONARY).maestro_pgen + def main(): + """ main """ print("This script needs to be used by maestrowf.") - print("Please visit https://github.com/LLNL/maestrowf for more information.") + print( + "Please visit https://github.com/LLNL/maestrowf for more information.") + if __name__ == "__main__": # execute only if run as a script diff --git a/examples/codepy_simple/codepy_config_random.yaml b/examples/codepy_simple/codepy_config_random.yaml index ecf19ae..b2afd9b 100644 --- a/examples/codepy_simple/codepy_config_random.yaml +++ b/examples/codepy_simple/codepy_config_random.yaml @@ -1,3 +1,4 @@ + # run this with codepy run . -c codepy_config_random.yaml setup: diff --git a/examples/python_api/chat_gpt_code.ipynb b/examples/python_api/chat_gpt_code.ipynb new file mode 100644 index 0000000..5e4cfe2 --- /dev/null +++ b/examples/python_api/chat_gpt_code.ipynb @@ -0,0 +1,66 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Value (loc): 5\n", + "Value (iloc): 5\n" + ] + } + ], + "source": [ + "import pandas as pd\n", + "\n", + "# Create a sample DataFrame\n", + "df = pd.DataFrame({\n", + " 'A': [1, 2, 3],\n", + " 'B': [4, 5, 6],\n", + " 'C': [7, 8, 9]\n", + "})\n", + "\n", + "# Get value by row and column label using loc\n", + "value_loc = df.loc[1, 'B']\n", + "print(\"Value (loc):\", value_loc)\n", + "\n", + "# Get value by row and column index using iloc\n", + "value_iloc = df.iloc[1, 1]\n", + "print(\"Value (iloc):\", value_iloc)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "venv_scisample", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.8" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/examples/python_api/minimization_test_functions.txt b/examples/python_api/minimization_test_functions.txt new file mode 100644 index 0000000..4812afd --- /dev/null +++ b/examples/python_api/minimization_test_functions.txt @@ -0,0 +1,77 @@ + +https://en.wikipedia.org/wiki/Test_functions_for_optimization + +2D functions to test minimization routines on + +ChatGPT +Certainly! Here are some commonly used 2D functions to test minimization routines: + +Booth's Function: +python +Copy code +def booth(x): + """ Booth's function """ + return (x[0] + 2*x[1] - 7)**2 + (2*x[0] + x[1] - 5)**2 +Himmelblau's Function: +python +Copy code +def himmelblau(x): + """ Himmelblau's function """ + return (x[0]**2 + x[1] - 11)**2 + (x[0] + x[1]**2 - 7)**2 +Beale's Function: +python +Copy code +def beale(x): + """ Beale's function """ + return (1.5 - x[0] + x[0]*x[1])**2 + (2.25 - x[0] + x[0]*x[1]**2)**2 + \ + (2.625 - x[0] + x[0]*x[1]**3)**2 +Goldstein-Price Function: +python +Copy code +def goldstein_price(x): + """ Goldstein-Price function """ + return (1 + (x[0] + x[1] + 1)**2 * + (19 - 14*x[0] + 3*x[0]**2 - 14*x[1] + 6*x[0]*x[1] + 3*x[1]**2)) * \ + (30 + (2*x[0] - 3*x[1])**2 * + (18 - 32*x[0] + 12*x[0]**2 + 48*x[1] - 36*x[0]*x[1] + 27*x[1]**2)) +These functions provide different optimization challenges such as multiple local minima, narrow valleys, and non-convex shapes. They can be used to evaluate the performance and behavior of minimization routines on 2D problems. + +Feel free to choose any of these functions or explore other 2D benchmark functions based on your specific needs. + + + + + +User +which of these have global minima +ChatGPT +Among the functions mentioned: + +Booth's Function: It has a single global minimum at (1, 3), with a function value of 0. + +Himmelblau's Function: It has four symmetric global minima, each located at one of the four corners of the square: (3, 2), (-2.805118, 3.131312), (-3.779310, -3.283186), and (3.584428, -1.848126), with a function value of 0. + +Beale's Function: It has a global minimum at (3, 0.5), with a function value of 0. + +Goldstein-Price Function: It has a global minimum at (0, -1), with a function value of 3. + +These functions exhibit different global minima and can be used to test the ability of minimization routines to find the optimal solutions. + + + + + +User +which have local minima +ChatGPT +Among the functions mentioned: + +Booth's Function: It does not have any local minima other than the global minimum at (1, 3). + +Himmelblau's Function: It has multiple local minima in addition to the global minima. These local minima are located in various regions of the function's landscape. + +Beale's Function: It does not have any local minima other than the global minimum at (3, 0.5). + +Goldstein-Price Function: It has multiple local minima in addition to the global minimum. These local minima are located in various regions of the function's landscape. + +Himmelblau's Function and Goldstein-Price Function are known for having multiple local minima, which can make the optimization process more challenging as the minimization routine needs to avoid getting trapped in these local minima and find the global minimum instead. diff --git a/examples/python_api/smart_sampler.ipynb b/examples/python_api/smart_sampler.ipynb new file mode 100644 index 0000000..83df2d9 --- /dev/null +++ b/examples/python_api/smart_sampler.ipynb @@ -0,0 +1,113097 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "# TTD\n", + "# Add diagnostics that prints the asymmetry of the interpolation\n", + "# figure out crash\n", + "# figure out why the interpolation is not working\n", + "# figure out how to interpolate more efficiently\n", + "# add reindex commands for previous samples\n", + "# improve except error messages in interpolate_points_assymmetrically \n", + "# keep working on assymetric interpolation\n", + "# sampling to be done only at 1/2 the distance between points\n", + "# add bookkeeping for previous samples in downselect\n", + "# add unit tests; refactor" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "# imports\n", + "from scisample.samplers import new_sampler\n", + "import plotly.graph_objects as go\n", + "from scipy.optimize import minimize\n", + "import numpy as np\n", + "import yaml\n", + "import pandas as pd\n", + "import tempfile\n", + "import shutil\n", + "import os" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "# functions\n", + "def rosenbrock_vector(x):\n", + " \"\"\" Rosenbrock function 2D \"\"\"\n", + " return (1 - x[0])**2 + 100*(x[1] - x[0]**2)**2\n", + "\n", + "def rosenbrock_xy(x, y):\n", + " \"\"\" Rosenbrock function 2D \"\"\"\n", + " return (1 - x)**2 + 100*(y - x**2)**2\n", + "\n", + "# def rastrigin(x):\n", + "# \"\"\" Rastrigin function \"\"\"\n", + "# n = len(x)\n", + "# return 10 * n + sum(x**2 - 10 * np.cos(2 * np.pi * x))\n", + "\n", + "# def ackley(x):\n", + "# \"\"\" Ackley function \"\"\"\n", + "# n = len(x)\n", + "# return -20 * np.exp(-0.2 * np.sqrt((1/n) * np.sum(x**2))) - \\\n", + "# np.exp((1/n) * np.sum(np.cos(2 * np.pi * x))) + 20 + np.exp(1)\n", + "\n", + "def booth(x):\n", + " \"\"\" Booth's function \"\"\"\n", + " return (x[0] + 2*x[1] - 7)**2 + (2*x[0] + x[1] - 5)**2\n", + "\n", + "def beale(x):\n", + " \"\"\" Beale's function \"\"\"\n", + " return (1.5 - x[0] + x[0]*x[1])**2 + (2.25 - x[0] + x[0]*x[1]**2)**2 + \\\n", + " (2.625 - x[0] + x[0]*x[1]**3)**2\n", + "\n", + "def booth_xy(x, y):\n", + " \"\"\" Booth's function \"\"\"\n", + " return (x + 2*y - 7)**2 + (2*x + y - 5)**2\n", + "\n", + "# def beale_xy(x, y):\n", + "# \"\"\" Beale's function \"\"\"\n", + "# return (1.5 - x + x*y)**2 + (2.25 - x + x*y**2)**2 + \\\n", + "# (2.625 - x + x*y**3)**2\n", + "\n", + "\n", + "def yaml_string_to_dict(yaml_string):\n", + " yaml_data = yaml.safe_load(yaml_string)\n", + " return yaml_data" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Minimum value: 3.6861769151759075e-10\n", + "Minimum point: [1.00000439 1.00001064]\n", + "Minimum value: 2.5039618826825238e-09\n", + "Minimum point: [1.00001846 2.99996579]\n", + "Minimum value: 5.525325548786374e-10\n", + "Minimum point: [2.99994196 0.49998485]\n" + ] + } + ], + "source": [ + "# Initial guess for the minimum\n", + "x0 = np.array([0.0, 0.0])\n", + "\n", + "# Use Nelder-Mead algorithm to find the minimum\n", + "result = minimize(rosenbrock_vector, x0, method='Nelder-Mead')\n", + "\n", + "# Print the minimum value and corresponding x, y coordinates\n", + "print(\"Minimum value:\", result.fun)\n", + "print(\"Minimum point:\", result.x)\n", + "\n", + "# Use Nelder-Mead algorithm to find the minimum\n", + "result = minimize(booth, x0, method='Nelder-Mead')\n", + "\n", + "# Print the minimum value and corresponding x, y coordinates\n", + "print(\"Minimum value:\", result.fun)\n", + "print(\"Minimum point:\", result.x)\n", + "\n", + "# Use Nelder-Mead algorithm to find the minimum\n", + "result = minimize(beale, x0, method='Nelder-Mead')\n", + "\n", + "# Print the minimum value and corresponding x, y coordinates\n", + "print(\"Minimum value:\", result.fun)\n", + "print(\"Minimum point:\", result.x)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "extrema for new input_labels: [-0.97295036 -0.98636634] [1.99680607 1.99818868]\n", + "down sampling to 30 best candidates from 300 total points.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + 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30\n", + "self._samples: 33\n", + "added 3 new rows from interpolation (0 already in self._samples)\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/var/folders/ml/68vtzhgn0pz0bddnq90khpq80000gp/T/ipykernel_6632/1043123645.py:45: RuntimeWarning:\n", + "\n", + "divide by zero encountered in log\n", + "\n" + ] + }, + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "type": "contour", + "x": [ + -1, + -0.9696969696969697, + -0.9393939393939394, + -0.9090909090909091, + -0.8787878787878788, + -0.8484848484848485, + -0.8181818181818181, + -0.7878787878787878, + -0.7575757575757576, + -0.7272727272727273, + -0.696969696969697, + -0.6666666666666666, + -0.6363636363636364, + -0.6060606060606061, + -0.5757575757575757, + -0.5454545454545454, + -0.5151515151515151, + -0.48484848484848486, + -0.4545454545454546, + -0.4242424242424242, + -0.3939393939393939, + -0.36363636363636365, + 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(-1, 4)\n", + "yaml_string = f\"\"\"\n", + "type: best_candidate\n", + "num_samples: 30\n", + "# previous_samples: samples.csv # optional\n", + "# cost_variable: Z # required if previous_samples is provided\n", + "parameters:\n", + " X:\n", + " min: {x_min}\n", + " max: {x_max}\n", + " Y:\n", + " min: {y_min}\n", + " max: {y_max}\n", + "\"\"\"\n", + "sample_dictionary = yaml_string_to_dict(yaml_string)\n", + "\n", + "sampler = new_sampler(sample_dictionary)\n", + "samples = sampler.get_samples()\n", + "\n", + "for sample in samples:\n", + " sample['Z'] = function(sample['X'], sample['Y'])\n", + "\n", + "df = pd.DataFrame(samples)\n", + "# Display the 5 smallest elements of 'Z'\n", + "smallest_values = df['Z'].nsmallest(5).to_list()\n", + "\n", + "def scatter_plot(): \n", + " selected_rows = df[df['Z'] <= cost_target]\n", + " # selected_rows = df\n", + "\n", + " # Contour plot\n", + " x_values = np.linspace(x_min, x_max, 100) # Generate x values between -1 and 2\n", + " y_values = np.linspace(y_min, y_max, 100) # Generate y values between -1 and 2\n", + " X, Y = np.meshgrid(x_values, y_values)\n", + " Z = np.log(function(X, Y))\n", + "\n", + " fig = go.Figure(data=[\n", + " go.Contour(\n", + " z=Z,\n", + " x=x_values,\n", + " y=y_values,\n", + " zmin=-2, # Set z minimum value\n", + " zmax=6, # Set z maximum value \n", + " ),\n", + " go.Scatter(\n", + " x=df[\"X\"],\n", + " y=df[\"Y\"],\n", + " mode=\"markers\",\n", + " marker=dict(\n", + " color=\"green\",\n", + " size=4,\n", + " symbol=\"circle\"\n", + " ),\n", + " name=\"Samples\"\n", + " ),\n", + " go.Scatter(\n", + " x=selected_rows[\"X\"],\n", + " y=selected_rows[\"Y\"],\n", + " mode=\"markers\",\n", + " marker=dict(\n", + " color=\"red\",\n", + " size=4,\n", + " symbol=\"circle\"\n", + " ),\n", + " name=\"Samples\"\n", + " ),\n", + " ])\n", + " fig.show()\n", + "\n", + "scatter_plot()\n", + "\n", + "iterations = 20\n", + "while iterations > 0:\n", + " # Create a temporary directory\n", + " temp_dir = tempfile.mkdtemp()\n", + " temp_file = os.path.join(temp_dir, \"temp.csv\")\n", + " df.to_csv(temp_file)\n", + "\n", + " # next set of samples\n", + " yaml_string = f\"\"\"\n", + " type: best_candidate\n", + " num_samples: 30\n", + " previous_samples: {temp_file} # optional\n", + " cost_variable: Z # required if previous_samples is provided\n", + " cost_target_oversample_ratio: 2.0 # default = BestCandidateSampler.DEFAULT_COST_TARGET_OVERSAMPLE_RATIO\n", + " downselect_ratio: 0.3 # default = BestCandidateSampler.DEFAULT_DOWNSELECT_RATIO\n", + " voxel_overlap: 1.0 # default = BestCandidateSampler.DEFAULT_VOXEL_OVERLAP\n", + " cost_target: {cost_target} # optional\n", + " parameters:\n", + " X:\n", + " min: {x_min}\n", + " max: {x_max}\n", + " Y:\n", + " min: {y_min}\n", + " max: {y_max}\n", + " \"\"\"\n", + " sample_dictionary = yaml_string_to_dict(yaml_string)\n", + "\n", + " sampler = new_sampler(sample_dictionary)\n", + " samples = sampler.get_samples()\n", + " if len (samples) == 0:\n", + " print(\"no more samples\")\n", + " break\n", + "\n", + " for sample in samples:\n", + " sample['Z'] = function(sample['X'], sample['Y'])\n", + "\n", + " df_new = pd.DataFrame(samples)\n", + " df = pd.concat([df, df_new], ignore_index=True)\n", + "\n", + " smallest_values = df['Z'].nsmallest(5).to_list()\n", + "\n", + " shutil.rmtree(temp_dir)\n", + " iterations -= 1\n", + " scatter_plot()\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "type": "histogram", + "x": [ + 0.44086271087652756, + 0.2778333849973624, + 0.9562360732116783, + 0.1447757686767139, + 0.6510799433915716, + 1.0753491522914902, + 0.8641790626848691, + 0.38753053839338847, + 0.7375666742117221, + 0.5725921025434307, + 0.7368848890649714, + 0.47025770127919897, + 0.8629055838944074, + 1.0228573418803915, + 0.2345128734156624, 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distance.euclidean(selected_rows[[\"X\",\"Y\"]].iloc[i], selected_rows[[\"X\",\"Y\"]].iloc[j])\n", + " distances.append(dist)\n", + "\n", + "# Create histogram trace\n", + "histogram = go.Histogram(x=distances)\n", + "# , nbinsx='auto')\n", + "\n", + "# Create figure layout\n", + "layout = go.Layout(\n", + " title='Histogram of Distances',\n", + " xaxis=dict(title='Distance'),\n", + " yaxis=dict(title='Frequency'),\n", + ")\n", + "\n", + "# Create figure object\n", + "fig = go.Figure(data=[histogram], layout=layout)\n", + "\n", + "# Plot the histogram\n", + "fig.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "mode": "markers", + "type": "scatter", + "x": [ + 0, + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15, + 16, + 17, + 18, + 19, + 20, + 21, + 22, + 23, + 24, + 25, + 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true, + "gridcolor": "white", + "linecolor": "white", + "ticks": "", + "title": { + "standoff": 15 + }, + "zerolinecolor": "white", + "zerolinewidth": 2 + } + } + }, + "title": { + "text": "Scatter Plot of Column Y vs. Row Index (downselect_ratio = 0.3)" + }, + "xaxis": { + "title": { + "text": "Row Index" + } + }, + "yaxis": { + "title": { + "text": "Column Z" + } + } + } + } + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "# first random seed (downselect_number = 20, downselect_ratio = 0.3, voxel_overlap 0.6\n", + "fig = go.Figure(data=go.Scatter(x=df.index, y=df['Z'], mode='markers'))\n", + "\n", + "# Set y-aZis scale to logarithmic\n", + "fig.update_layout(yaxis_type='log')\n", + "\n", + "# Add labels and title to the plot\n", + "fig.update_layout(title=f'Scatter Plot of Column Z vs. Row Index (downselect_ratio = {downselect_ratio})',\n", + " xaxis_title='Row Index',\n", + " yaxis_title='Column Z')\n", + "\n", + "# Display the plot\n", + "fig.show()\n", + "\n", + "# Set y-axis scale to logarithmic\n", + "# fig.update_layout(yaxis_type='log')\n", + "\n", + "fig = go.Figure(data=go.Scatter(x=df.index, y=df['X'], mode='markers'))\n", + "\n", + "# Add labels and title to the plot\n", + "fig.update_layout(title=f'Scatter Plot of Column X vs. Row Index (downselect_ratio = {downselect_ratio})',\n", + " xaxis_title='Row Index',\n", + " yaxis_title='Column Z')\n", + "\n", + "# Display the plot\n", + "fig.show()\n", + "\n", + "fig = go.Figure(data=go.Scatter(x=df.index, y=df['Y'], mode='markers'))\n", + "\n", + "# Set y-axis scale to logarithmic\n", + "# fig.update_layout(yaxis_type='log')\n", + "\n", + "# Add labels and title to the plot\n", + "fig.update_layout(title=f'Scatter Plot of Column Y vs. Row Index (downselect_ratio = {downselect_ratio})',\n", + " xaxis_title='Row Index',\n", + " yaxis_title='Column Z')\n", + "\n", + "# Display the plot\n", + "fig.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "previous_samples: [0.1963402310946984, 1.850611385863968, 1.919412723647402, 2.033533924232648, 3.935510864500608]\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "extrema for new input_labels: [-0.99618858 -0.9869792 ] [3.98381373 3.98123202]\n", + "down sampling to 30 best candidates from 300 total points.\n", + "extrema for new input_labels: [-0.87955274 0. ] [3.96729617 3.98388411]\n", + "down sampling to 30 best candidates from 297 total points.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "previous_samples: [0.1963402310946984, 1.0624276402716455, 1.1303933240415525, 1.850611385863968, 1.919412723647402]\n", + "previous_samples: [0.1963402310946984, 0.5649387345638603, 0.5713656664571348, 0.6493905853038583, 0.8343401371755892]\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "extrema for new input_labels: [-0.57024794 0. ] [2.03784897 3.97297842]\n", + "down sampling to 30 best candidates from 297 total points.\n", + "extrema for new input_labels: [0.16736751 0. ] [1.6550641 3.82901416]\n", + "down sampling to 30 best candidates from 297 total points.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "previous_samples: [0.0605292351783712, 0.10079214354125, 0.1963402310946984, 0.1963991781369117, 0.3184634446466901]\n", + "previous_samples: [0.0160187577794619, 0.0304983918010942, 0.0605292351783712, 0.10079214354125, 0.109842151767434]\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "extrema for new input_labels: [0.57167173 0. ] [1.404777 3.66201871]\n", + "down sampling to 30 best candidates from 297 total points.\n", + "extrema for new input_labels: [0.96388753 0. ] [1.36414819 3.18651355]\n", + "down sampling to 30 best candidates from 297 total points.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "previous_samples: [0.0003499167881862, 0.0027656639376299, 0.0154570984068513, 0.0160187577794619, 0.0249701732738036]\n", + "The number of samples to keep is greater than the number of samples to generate. The number of samples to generate will be increased to the number of samples to keep.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "extrema for new input_labels: [0.9413806 0. ] [1.32703111 3.22149685]\n", + "down sampling to 31 best candidates from 330 total points.\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "previous_samples: [0.0003499167881862, 0.0024856863512164, 0.0027656639376299, 0.0034790882356162, 0.0074768293763636]\n", + "The number of samples to keep is greater than the number of samples to generate. The number of samples to generate will be increased to the number of samples to keep.\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "extrema for new input_labels: [0.91515808 0. ] [1.3270825 3.21597982]\n", + "down sampling to 55 best candidates from 580 total points.\n", + "no more samples\n" + ] + }, + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "type": "contour", + "x": [ + -1, + -0.9494949494949495, + -0.898989898989899, + -0.8484848484848485, + -0.797979797979798, + -0.7474747474747474, + -0.696969696969697, + -0.6464646464646464, + -0.595959595959596, + -0.5454545454545454, + -0.4949494949494949, + -0.4444444444444444, + -0.3939393939393939, + -0.3434343434343434, + -0.29292929292929293, + -0.24242424242424243, + -0.19191919191919193, + -0.14141414141414144, + -0.09090909090909094, + -0.04040404040404044, + 0.010101010101010166, + 0.06060606060606055, + 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"for sample in samples:\n", + " sample['Z'] = function(sample['X'], sample['Y'])\n", + "\n", + "df = pd.DataFrame(samples)\n", + "# Display the 5 smallest elements of 'Z'\n", + "smallest_values = df['Z'].nsmallest(5).to_list()\n", + "\n", + "iterations = 20\n", + "while iterations > 0:\n", + " # Create a temporary directory\n", + " temp_dir = tempfile.mkdtemp()\n", + " temp_file = os.path.join(temp_dir, \"temp.csv\")\n", + " df.to_csv(temp_file)\n", + "\n", + " # next set of samples\n", + " yaml_string = f\"\"\"\n", + " type: best_candidate\n", + " num_samples: 30\n", + " previous_samples: {temp_file} # optional\n", + " cost_variable: Z # required if previous_samples is provided\n", + " cost_target_oversample_ratio: 2.0 # default = BestCandidateSampler.DEFAULT_COST_TARGET_OVERSAMPLE_RATIO\n", + " downselect_ratio: 0.3 # default = BestCandidateSampler.DEFAULT_DOWNSELECT_RATIO\n", + " voxel_overlap: 1.0 # default = BestCandidateSampler.DEFAULT_VOXEL_OVERLAP\n", + " cost_target: {cost_target} # optional\n", + " parameters:\n", + " X:\n", + " min: {x_min}\n", + " max: {x_max}\n", + " Y:\n", + " min: {y_min}\n", + " max: {y_max}\n", + " \"\"\"\n", + " sample_dictionary = yaml_string_to_dict(yaml_string)\n", + "\n", + " sampler = new_sampler(sample_dictionary)\n", + " samples = sampler.get_samples()\n", + " if len (samples) == 0:\n", + " print(\"no more samples\")\n", + " break\n", + "\n", + " for sample in samples:\n", + " sample['Z'] = function(sample['X'], sample['Y'])\n", + "\n", + " df_new = pd.DataFrame(samples)\n", + " df = pd.concat([df, df_new], ignore_index=True)\n", + "\n", + " smallest_values = df['Z'].nsmallest(5).to_list()\n", + "\n", + " shutil.rmtree(temp_dir)\n", + " iterations -= 1\n", + " \n", + "selected_rows = df[df['Z'] <= cost_target]\n", + "# selected_rows = df\n", + "\n", + "# Contour plot\n", + "x_values = np.linspace(x_min, x_max, 100) # Generate x values between -1 and 2\n", + "y_values = np.linspace(y_min, y_max, 100) # Generate y values between -1 and 2\n", + "X, Y = np.meshgrid(x_values, y_values)\n", + "Z = np.log(function(X, Y))\n", + "\n", + "fig = go.Figure(data=[\n", + " go.Contour(\n", + " z=Z,\n", + " x=x_values,\n", + " y=y_values,\n", + " zmin=-2, # Set z minimum value\n", + " zmax=6, # Set z maximum value \n", + " ),\n", + " go.Scatter(\n", + " x=df[\"X\"],\n", + " y=df[\"Y\"],\n", + " mode=\"markers\",\n", + " marker=dict(\n", + " color=\"green\",\n", + " size=4,\n", + " symbol=\"circle\"\n", + " ),\n", + " name=\"Samples\"\n", + " ),\n", + " go.Scatter(\n", + " x=selected_rows[\"X\"],\n", + " y=selected_rows[\"Y\"],\n", + " mode=\"markers\",\n", + " marker=dict(\n", + " color=\"red\",\n", + " size=4,\n", + " symbol=\"circle\"\n", + " ),\n", + " name=\"Samples\"\n", + " ),\n", + "])\n", + "fig.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import random\n", + "import numpy as np\n", + "\n", + "\n", + "def latin_hypercube_sampler(num_samples, num_variables, variable_ranges):\n", + " \"\"\"\n", + " Generate a Latin Hypercube Sample with different min/max values for each variable.\n", + "\n", + " :param num_samples: Number of samples to generate.\n", + " :param num_variables: Number of variables.\n", + " :param variable_ranges: Dictionary specifying the min/max ranges for each variable.\n", + " Format: {'variable_name': (min_value, max_value), ...}\n", + " :return: Latin Hypercube Sample as a 2D numpy array.\n", + " \"\"\"\n", + " # Generate a random permutation for each variable\n", + " permutation = [random.sample(range(num_samples), num_samples) for _ in range(num_variables)]\n", + "\n", + " # Create an empty array to store the Latin Hypercube Sample\n", + " lhs = np.empty((num_samples, num_variables))\n", + "\n", + " # Generate the Latin Hypercube Sample\n", + " for i, variable_name in enumerate(variable_ranges.keys()):\n", + " min_value, max_value = variable_ranges[variable_name]\n", + " for j in range(num_samples):\n", + " lhs[j, i] = (permutation[i][j] + random.uniform(0, 1)) / num_samples\n", + " lhs[j, i] = lhs[j, i] * (max_value - min_value) + min_value\n", + "\n", + " return lhs\n", + "\n", + "num_samples = 10\n", + "num_variables = 2\n", + "variable_ranges = {'X': (0, 1), 'Y': (5, 10)}\n", + "\n", + "sample = latin_hypercube_sampler(num_samples, num_variables, variable_ranges)\n", + "print(sample)\n", + "\n", + "import plotly.graph_objects as go\n", + "\n", + "# Generate Latin Hypercube Sample\n", + "num_samples = 10\n", + "num_variables = 2\n", + "variable_ranges = {'X': (0, 1), 'Y': (5, 10)}\n", + "sample = latin_hypercube_sampler(num_samples, num_variables, variable_ranges)\n", + "\n", + "# Extract X and Y values from the sample\n", + "X = sample[:, 0]\n", + "Y = sample[:, 1]\n", + "\n", + "# Create a scatter plot using Plotly\n", + "fig = go.Figure(data=go.Scatter(\n", + " x=X,\n", + " y=Y,\n", + " mode='markers',\n", + " marker=dict(\n", + " color='red',\n", + " size=8,\n", + " symbol='circle'\n", + " )\n", + "))\n", + "\n", + "# Add axis labels and title\n", + "fig.update_layout(\n", + " xaxis=dict(title='X'),\n", + " yaxis=dict(title='Y'),\n", + " title='Latin Hypercube Sample'\n", + ")\n", + "\n", + "# Display the plot\n", + "fig.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [ + { + "data": { + "application/vnd.plotly.v1+json": { + "config": { + "plotlyServerURL": "https://plot.ly" + }, + "data": [ + { + "type": "histogram", + "x": [ + 1.6707099865220887, + 1.6965775384400568, + 1.7490185077815417, + 0.6963382695212452, + 1.298548067068078, + -0.39123887824968784, + 0.7722687811021216, + -0.40492900521569997, + 2.0830311333460956, + 0.8835571638228634, + -0.10156285959807732, + 1.5181478277272142, + 2.440446369330222, + 2.1183802586094655, + 0.17562367657657718, + 0.9107063189019855, + 1.2840753477377351, + 0.586021465419517, + 2.867047165814803, + 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+ "linecolor": "white", + "showbackground": true, + "ticks": "", + "zerolinecolor": "white" + } + }, + "shapedefaults": { + "line": { + "color": "#2a3f5f" + } + }, + "ternary": { + "aaxis": { + "gridcolor": "white", + "linecolor": "white", + "ticks": "" + }, + "baxis": { + "gridcolor": "white", + "linecolor": "white", + "ticks": "" + }, + "bgcolor": "#E5ECF6", + "caxis": { + "gridcolor": "white", + "linecolor": "white", + "ticks": "" + } + }, + "title": { + "x": 0.05 + }, + "xaxis": { + "automargin": true, + "gridcolor": "white", + "linecolor": "white", + "ticks": "", + "title": { + "standoff": 15 + }, + "zerolinecolor": "white", + "zerolinewidth": 2 + }, + "yaxis": { + "automargin": true, + "gridcolor": "white", + "linecolor": "white", + "ticks": "", + "title": { + "standoff": 15 + }, + "zerolinecolor": "white", + "zerolinewidth": 2 + } + } + }, + "title": { + "text": "Histogram" + }, + "xaxis": { + "title": { + "text": "Value" + } + }, + "yaxis": { + "title": { + "text": "Frequency" + } + } + } + } + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "The histogram is multimodal.\n" + ] + } + ], + "source": [ + "import numpy as np\n", + "import plotly.graph_objects as go\n", + "import scipy.signal\n", + "\n", + "# Generate sample data\n", + "data = np.concatenate((\n", + " np.random.normal(loc=1, scale=1, size=(300,)),\n", + " np.random.normal(loc=5, scale=1, size=(300,)),\n", + " np.random.normal(loc=10, scale=1, size=(400,))\n", + "))\n", + "\n", + "# # Calculate the number of bins using the Freedman-Diaconis rule\n", + "# q75, q25 = np.percentile(data, [75 ,25])\n", + "# iqr = q75 - q25\n", + "# bin_width = 2 * iqr * (len(data) ** (-1/3))\n", + "# num_bins = int((np.max(data) - np.min(data)) / bin_width) * 10\n", + "\n", + "# Create histogram trace\n", + "histogram = go.Histogram(x=data)\n", + "# , nbinsx=num_bins)\n", + "\n", + "# Create figure layout\n", + "layout = go.Layout(\n", + " title='Histogram',\n", + " xaxis=dict(title='Value'),\n", + " yaxis=dict(title='Frequency'),\n", + ")\n", + "\n", + "# Create figure object\n", + "fig = go.Figure(data=[histogram], layout=layout)\n", + "\n", + "# Plot the histogram\n", + "fig.show()\n", + "\n", + "# Calculate the histogram\n", + "hist, bin_edges = np.histogram(data, bins=num_bins)\n", + "\n", + "# Find peaks in the histogram\n", + "peaks, _ = scipy.signal.find_peaks(hist)\n", + "\n", + "# Determine if histogram is multimodal\n", + "is_multimodal = len(peaks) > 1\n", + "\n", + "# Print the result\n", + "if is_multimodal:\n", + " print(\"The histogram is multimodal.\")\n", + "else:\n", + " print(\"The histogram is unimodal.\")\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "venv_scisample", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.8" + }, + "orig_nbformat": 4 + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/requirements.txt b/requirements.txt index 94ed228..803948f 100644 --- a/requirements.txt +++ b/requirements.txt @@ -26,3 +26,7 @@ twine tbump MarkdownPP build +ipykernel +plotly +nbformat +scipy diff --git a/scisample/__init__.py b/scisample/__init__.py index 17f2b53..4659cc4 100644 --- a/scisample/__init__.py +++ b/scisample/__init__.py @@ -1,2 +1,3 @@ +"""SciSample: A Python package for sampling from scientific distributions.""" __version__ = '1.0.3' VERSION = __version__ diff --git a/scisample/base_sampler.py b/scisample/base_sampler.py index 7380486..aa42a4c 100644 --- a/scisample/base_sampler.py +++ b/scisample/base_sampler.py @@ -11,7 +11,7 @@ from scisample.interface import SamplerInterface from scisample.schema import validate_sampler from scisample.utils import (_convert_dict_to_maestro_params, find_duplicates, - log_and_raise_exception) + log_and_raise_exception, SamplingError) MAESTROWF = False with suppress(ModuleNotFoundError): @@ -22,7 +22,7 @@ with suppress(ModuleNotFoundError): import pandas as pd import numpy as np - import scipy.spatial as spatial + from scipy import spatial PANDAS_PLUS = True LOG = logging.getLogger(__name__) @@ -33,7 +33,7 @@ class BaseSampler(SamplerInterface): Base sampler class. """ # @TODO: define SAMPLE_FUNCTIONS_DICT automatically: - # https://stackoverflow.com/questions/3862310/how-to-find-all-the-subclasses-of-a-class-given-its-namedefine keywords # noqa + # https://stackoverflow.com/questions/3862310/how-to-find-all-the-subclasses-of-a-class-given-its-namedefine keywords # noqa: E501 pylint: disable=line-too-long # # def all_subclasses(cls): # return set(cls.__subclasses__()).union( @@ -218,12 +218,12 @@ def _check_variables_for_dups(self): def parameter_block(self): """ Converts samples to parameter dictionary in a format convenient for ``maestrowf`` - + The keys are the labels and the values are a string version of the list, so it can be easily passed to Jinja. - + Given the following sampler: - + | type: list | constants: | X1: 20 @@ -234,14 +234,14 @@ def parameter_block(self): ``get_samples`` returns a list of dictionaries: - | [{'X1': 20, 'X2': 5, 'X3': 5, 'X4': 5}, + | [{'X1': 20, 'X2': 5, 'X3': 5, 'X4': 5}, | {'X1': 20, 'X2': 10, 'X3': 10, 'X4': 10}] and ``parameter_block`` returns a dictionary of dictionaries: - | {'X1': {'values': [20, 20], 'label': 'X1.%%'}, - | 'X2': {'values': [5, 10], 'label': 'X2.%%'}, - | 'X3': {'values': [5, 10], 'label': 'X3.%%'}, + | {'X1': {'values': [20, 20], 'label': 'X1.%%'}, + | 'X2': {'values': [5, 10], 'label': 'X2.%%'}, + | 'X3': {'values': [5, 10], 'label': 'X3.%%'}, | 'X4': {'values': [5, 10], 'label': 'X4.%%'}} """ # noqa if self._parameter_block is None: @@ -263,8 +263,9 @@ def maestro_pgen(self): Returns a maestrowf Parameter Generator object containing samples """ if not MAESTROWF: - raise Exception("maestrowf is not installed\n" + - "the maestro_pgen is not supported") + raise SamplingError( + "maestrowf is not installed\n" + + "the maestro_pgen is not supported") if self._pgen is not None: return self._pgen @@ -281,7 +282,12 @@ def maestro_pgen(self): # R0914 - Too many local variables (27/15) (too-many-locals) # R0912 - Too many branches (14/12) (too-many-branches) # R0915 - Too many statements (56/50) (too-many-statements) - def downselect(self, samples): + def downselect( + self, + samples, + previous_samples=None, + downselect_parameters=None, + return_indices=False): """ Downselect samples based on specification in sampling_dict. @@ -302,41 +308,51 @@ def downselect(self, samples): log_and_raise_exception( "This function requires pandas, numpy & scipy packages") - df = pd.DataFrame.from_dict(self._samples) - columns = self.parameters + df = pd.DataFrame.from_dict(self._samples) # noqa: E501 pylint: disable=invalid-name + if downselect_parameters: + columns = downselect_parameters + else: + columns = df.columns.tolist() ndims = len(columns) candidates = df[columns].values.tolist() num_points = samples - - if not('previous_samples' in self.data.keys()): + if (not isinstance(previous_samples, pd.core.frame.DataFrame) + and 'previous_samples' not in self.data.keys()): sample_points = [] sample_points.append(candidates[0]) new_sample_points = [] new_sample_points.append(candidates[0]) new_sample_ids = [] new_sample_ids.append(0) - n0 = 1 + n0 = 1 # noqa: E501 pylint: disable=invalid-name else: - try: - previous_samples = pd.read_csv(self.data["previous_samples"]) - except ValueError: - raise Exception("Error opening previous_samples datafile:" + - self.data["previous_samples"]) + if not isinstance(previous_samples, pd.core.frame.DataFrame): + try: + previous_samples = pd.read_csv( + self.data["previous_samples"]) + except ValueError as exc: + raise SamplingError( + "Error opening previous_samples datafile:" + + self.data["previous_samples"]) from exc + # for column in columns: + # if column not in previous_samples.columns: + # previous_samples[column] = np.nan sample_points = previous_samples[columns].values.tolist() new_sample_points = [] new_sample_ids = [] - n0 = 0 + n0 = 0 # noqa: E501 pylint: disable=invalid-name mins = np.zeros(ndims) maxs = np.zeros(ndims) hashmap = {} - for j in range(len(candidates)): - for i in range(len(candidates[0])): - if type(candidates[j][i]) not in [int, float]: - hashvalue = int(hashlib.sha224(candidates[j][i].encode()).hexdigest(),16) - hashmap[hashvalue] = candidates[j][i] - candidates[j][i] = hashvalue + for candidate_list in candidates: + for i, candidate in enumerate(candidate_list): + if type(candidate) not in [int, float]: + hashvalue = int(hashlib.sha224( + candidate.encode()).hexdigest(), 16) + hashmap[hashvalue] = candidate + candidate_list[i] = hashvalue first = True for i, candidate in enumerate(candidates): @@ -349,32 +365,32 @@ def downselect(self, samples): mins[j] = min(candidate[j], mins[j]) maxs[j] = max(candidate[j], maxs[j]) print("extrema for new input_labels: ", mins, maxs) - print("down sampling to %d best candidates from %d total points." % ( - num_points, len(candidates))) + print(f"down sampling to {num_points} best candidates " + f"from {len(candidates)} total points.") bign = len(candidates) - for n in range(n0, num_points): - px = np.asarray(sample_points) + for _ in range(n0, num_points): + px = np.asarray(sample_points) # noqa: E501 pylint: disable=invalid-name tree = spatial.KDTree(px) j = bign - d = 0.0 + d = 0.0 # noqa: E501 pylint: disable=invalid-name for i in range(1, bign): pos = candidates[i] dist = tree.query(pos)[0] if dist > d: j = i - d = dist + d = dist # noqa: E501 pylint: disable=invalid-name if j == bign: - raise Exception( + raise SamplingError( "During 'downselect', failed to find any " "candidates in the tree.") - else: - new_sample_points.append(candidates[j]) - sample_points.append(candidates[j]) - new_sample_ids.append(j) - - new_samples_df = pd.DataFrame(columns=df.keys().tolist()) - for new_sample_id in new_sample_ids: - new_samples_df = new_samples_df.append(df.iloc[new_sample_id]) - + new_sample_points.append(candidates[j]) + sample_points.append(candidates[j]) + new_sample_ids.append(j) + new_samples_df = pd.concat([ + df.iloc[new_sample_id] for new_sample_id in new_sample_ids], + axis=1).transpose() self._samples = new_samples_df.to_dict(orient='records') + if return_indices: + return new_sample_ids + return None diff --git a/scisample/best_candidate_sampler.py b/scisample/best_candidate_sampler.py index 13ff68f..e759372 100644 --- a/scisample/best_candidate_sampler.py +++ b/scisample/best_candidate_sampler.py @@ -1,12 +1,19 @@ """ -Module defining the custom sampler object. +Module defining the best candidate sampler object. """ +# @TODO: support more parameters than in previous_samples +# @TODO: remove_clustering: find nearest neighbors on all dimensions + import logging +import copy +from collections import defaultdict +from pathlib import Path -from scisample.random_sampler import RandomSampler -from scisample.utils import log_and_raise_exception +import pandas as pd +from scisample.random_sampler import RandomSampler +from scisample.utils import (log_and_raise_exception, manhattan_distance) LOG = logging.getLogger(__name__) @@ -19,28 +26,51 @@ class BestCandidateSampler(RandomSampler): sampler: type: best_candidate num_samples: 30 - previous_samples: samples.csv # not supported yet + previous_samples: samples.csv # (string) optional + cost_variable: cost # (string) required if previous_samples is provided + cost_target: 1.0 # optional + cost_target_oversample_ratio: 2.0 # default = BestCandidateSampler.DEFAULT_COST_TARGET_OVERSAMPLE_RATIO + downselect_ratio: 0.3 # default = BestCandidateSampler.DEFAULT_DOWNSELECT_RATIO + voxel_overlap: 0.55 # default = BestCandidateSampler.DEFAULT_VOXEL_OVERLAP + remove_clustering: true # default = BestCandidateSampler.REMOVE_CLUSTERING constants: X1: 20 parameters: X2: - min: 5 - max: 10 + min: 5 max: 10 X3: - min: 5 - max: 10 + min: 5 max: 10 A total of ``num_samples`` will be generated. Entries in the ``constants`` dictionary will be added to all samples. Entries in the ``parameters`` block will be selected from a range of ``min`` to ``max``. The final - distribution will be generated using a best candidate algorithm. The - result of the above block would be something like: + distribution will be generated using a best candidate algorithm. The result + of the above block would be something like: .. code:: python [{X1: 20, X2: 5.632222227306036, X3: 6.633392173916806}, {X1: 20, X2: 7.44369755967992, X3: 8.941266067294213}] + + If ``previous_samples`` is provided, the algorithm will select points near + the best points from the previous samples. The ``cost_variable`` is used to + determine the best points. The ``downselect_ratio`` defines which fraction + of the previous samples will be used to generate the next set of samples. + The ``voxel_overlap`` defines overlap between nearest neighbors used for + sampling. (When the voxel_overlap is 1.0, each voxel surrounding a previous + point just touches its nearest neighbor.) + + If ``cost_target`` is provided, the algorithm will stop (e.g. return no new + samples) when the number of samples with a cost less than ``cost_target`` + is greater than or equal to ``num_samples``. The algorithm will also + include near neighbors less than or equal to ``cost_target_oversample_ratio + * cost_target`` when selecting the next set of samples. (This helps to + ensure that the edges valid space are explored.) """ + DEFAULT_DOWNSELECT_RATIO = 0.3 + DEFAULT_VOXEL_OVERLAP = 0.55 + DEFAULT_COST_TARGET_OVERSAMPLE_RATIO = 2.0 + DEFAULT_REMOVE_CLUSTERING = True def __init__(self, data): """ @@ -50,17 +80,494 @@ def __init__(self, data): """ super().__init__(data) self.check_validity() + if "over_sample_rate" not in self.data: + self.data["over_sample_rate"] = None - # @TODO: add more error checking - # right now, error checking for RandomSampler is sufficient - # def check_validity(self): - # pass + def check_validity(self): + super().check_validity() + self._check_variables() + if "remove_clustering" not in self.data: + self.data["remove_clustering"] = ( + self.DEFAULT_REMOVE_CLUSTERING) + if "cost_target_oversample_ratio" not in self.data: + self.data["cost_target_oversample_ratio"] = ( + self.DEFAULT_COST_TARGET_OVERSAMPLE_RATIO) + if "downselect_ratio" in self.data: + if self.data["downselect_ratio"] <= 0.0: + log_and_raise_exception("The 'downselect_ratio' must be > 0.0.") + if self.data["downselect_ratio"] > 1.0: + log_and_raise_exception("The 'downselect_ratio' must be <= 1.0.") + else: + self.data["downselect_ratio"] = self.DEFAULT_DOWNSELECT_RATIO + if "voxel_overlap" in self.data: + if self.data["voxel_overlap"] <= 0.0: + log_and_raise_exception("The 'voxel_overlap' must be greater than 0.0.") + else: + self.data["voxel_overlap"] = self.DEFAULT_VOXEL_OVERLAP + if "previous_samples" in self.data: + required_fields = [ + "cost_variable"] + missing_fields = [] + for field in required_fields: + if field not in self.data: + missing_fields.append(field) + if missing_fields: + log_and_raise_exception( + "When using 'previous_samples', best candidate sampling " + f"requires '{missing_fields}' fields.") + else: + previous_samples = pd.read_csv(Path(self.data["previous_samples"])) + if self.data["cost_variable"] not in previous_samples.columns: + log_and_raise_exception( + f"'cost_variable' '{self.data['cost_variable']}' is not present in 'previous_samples'." + ) # @TODO: what is the more correct way to do this? - # pylint: warning + # pylint warning # W0221 - Parameters differ from overridden 'get_samples' method # (arguments-differ) - def get_samples(self, over_sample_rate=10): + + def distance(self, point_1, point_2): + """ Calculate the distance between two points. """ + return manhattan_distance(point_1, point_2) + + def make_distance_map(self, previous_samples, downselect_parameters): + distance_map = defaultdict(list) + min_distance = float("inf") + max_distance = 0.0 + for i in range(len(previous_samples)): + point_1 = previous_samples.iloc[i][downselect_parameters] + for j in range(i+1, len(previous_samples)): + point_2 = previous_samples.iloc[j][downselect_parameters] + distance_map[i].append([self.distance(point_1, point_2), j]) + distance_map[j].append([self.distance(point_1, point_2), i]) + for value in distance_map.values(): + value.sort(key=lambda x: x[0]) + min_distance = min(min_distance, value[0][0]) + max_distance = max(max_distance, value[0][0]) + return distance_map, min_distance, max_distance + + def average_rows(self, row1_in, row2_in, factor=0.5): + row1 = row1_in.copy() + column_names = row1.keys().tolist() + for column_name in column_names: + try: + row1[column_name] = ( + factor * row1[column_name] + + (1 - factor) * row2_in[column_name]) + except TypeError: + if not row1[column_name] == row2_in[column_name]: + raise SampleError(f"can't average {row1[column_name]} and {row2_in[column_name]}") + return row1 + + def interpolate_points_symmetrically( + self, previous_samples_in, downselect_parameters): + # create distance map + min_distance = 0.0 + max_distance = 1.0 + all_new_rows = [] + previous_samples = previous_samples_in.copy() + previous_samples = previous_samples.reset_index(drop=True) + max_count = 2 + count = 0 + while count < max_count and min_distance < max_distance / 2.0: + count += 1 + print("symmetric count: ", count) + distance_map, min_distance, max_distance = self.make_distance_map( + previous_samples, downselect_parameters) + pair_set = set() + new_rows = [] + for i, value in distance_map.items(): + j = value[0][1] + if value[0][0] > 2.0 * min_distance: + if (i, j) not in pair_set and (j, i) not in pair_set: + pair_set.add((i, j)) + pair_set.add((j, i)) + row1 = previous_samples.iloc[i] + row2 = previous_samples.iloc[j] + new_rows.append(self.average_rows(row1, row2)) + df_new = pd.DataFrame() + if new_rows: + all_new_rows.extend(new_rows) + df_new = pd.DataFrame(all_new_rows) + previous_samples = pd.concat([previous_samples, df_new], ignore_index=True) + previous_samples = previous_samples.drop_duplicates() + previous_samples = previous_samples.reset_index(drop=True) + distance_map, min_distance, max_distance = self.make_distance_map( + previous_samples, downselect_parameters) + print(f"df_new symmetric: {len(df_new)}; min_distance: {min_distance}; max_distance: {max_distance}") + return df_new + + def logarithmic_interpolation(self, point1, point2, min_distance): + print(f"logarithmic_interpolation: {min_distance}") + if 'X' in point1.keys() and 'Y' in point1.keys(): + print(f"type(point1): {point1[['X', 'Y']].tolist()}") + print(f"type(point2): {point2[['X', 'Y']].tolist()}") + # print(f"dict(point1): {point1.to_dict()}") + result = [] + distance = self.distance(point1, point2) + print(f"distance0: {distance}") + factor = 0.5 + first_loop = True + while distance > min_distance: + new_point = self.average_rows(point1, point2, factor) + # if 'X' in point1 and 'Y' in point1: + # print(f"new_point: {new_point[['X', 'Y']].tolist()}") + result.append(new_point) + if not first_loop: + new_point = self.average_rows(point1, point2, 1 - factor) + result.append(new_point) + first_loop = False + distance /= 2.0 + factor /= 2.0 + df_new = pd.DataFrame(result) + print(f"df_new logarithmic: {len(df_new)}; target_distance: {min_distance}; distance: {distance}") + # print(f"type(df_new): {type(df_new)}") + if 'X' in point1.keys() and 'Y' in point1.keys(): + print(f"type(df_new): {df_new[['X', 'Y']]}") + return df_new + + def interpolate_points_asymmetrically( + self, previous_samples_in, downselect_parameters): + all_new_dfs = [] + new_edges = [] + previous_samples = previous_samples_in.copy() + # print(f"len(previous_samples): {len(previous_samples)} ", end="") + # print(f"len(all_new_dfs): {len(all_new_dfs)} ", end="") + # print(f"len(new_edges): {len(new_edges)} ", end="") + # print() + previous_samples = previous_samples.drop_duplicates() + previous_samples = previous_samples.reset_index(drop=True) + interpolated_points = set() + for sign in [-1, 1]: + for downselect_parameter in downselect_parameters: + min_distance = 0.0 + max_distance = 1.0 + max_count = 2 + count = 0 + # while count < max_count and min_distance < max_distance / 2.0: + if True: + count += 1 + new_dfs = [] + # print("asymmetric_loop:", len(previous_samples), downselect_parameter, sign) + min_distance = float("inf") + max_distance = 0.0 + distance_map = defaultdict(list) + for i in range(len(previous_samples)): + try: + point_1 = previous_samples[downselect_parameter].get(i, None) + if point_1 is None: + print(f"ERROR: Key not found - i={i}, p={downselect_parameter}, len={len(previous_samples)}, {previous_samples.columns}") + continue + except KeyError as exception: + print( + f"ERROR: {exception}, i={i}, p={downselect_parameter}, " + f"len={len(previous_samples)}, {previous_samples.columns}") + # raise + continue + for j in range(len(previous_samples)): + if i == j: + continue + try: + point_2 = previous_samples.loc[j,downselect_parameter] + except KeyError as exception: + print( + f"ERROR: {exception}, i={i}, p={downselect_parameter}, " + f"len={len(previous_samples)}, {previous_samples.columns}") + # raise + continue + if point_1 * sign > point_2 * sign: + distance = float("inf") + else: + distance = point_2 * sign - point_1 * sign + distance_map[i].append([distance, j]) + for value in distance_map.values(): + value.sort(key=lambda x: x[0]) + distance = value[0][0] + if distance < float("inf"): + min_distance = min(min_distance, distance) + max_distance = max(max_distance, distance) + _, _, max_distance2 = ( + self.make_distance_map( + previous_samples, downselect_parameters)) + min_distance = max_distance2 + for i, value in distance_map.items(): + distance = value[0][0] + j = value[0][1] + if distance == float('inf'): + row1 = previous_samples.iloc[i].copy() + old_value = row1[downselect_parameter] + new_value = old_value + sign * min_distance + new_value = min( + new_value, + self.data[ + "parameters"][ + downselect_parameter]["max"]) + new_value = max( + new_value, + self.data[ + "parameters"][ + downselect_parameter]["min"]) + row1[downselect_parameter] = new_value + if new_value != old_value: + new_edges.append(row1) + if distance < float('inf') and distance > 2.0 * min_distance: + # call logarithmic interpolation + # logarithmic_interpolation(point1, point2, min_distance) + if ((i, j) not in interpolated_points + and (j, i) not in interpolated_points): + new_dfs.append(self.logarithmic_interpolation( + previous_samples.iloc[i], + previous_samples.iloc[j], + min_distance)) + print(f"type(new_dfs): " + f"{[type(df) for df in new_dfs]}") + interpolated_points.add((i, j)) + interpolated_points.add((j, i)) + # row1 = previous_samples.iloc[i] + # row2 = previous_samples.iloc[j] + # new_rows.append(self.average_rows(row1, row2)) + # print(f"len(previous_samples): {len(previous_samples)} ", end="") + # print(f"len(all_new_dfs): {len(all_new_dfs)} ", end="") + # print(f"len(new_edges): {len(new_edges)} ", end="") + # print(f"len(new_dfs): {len(new_dfs)} ", end="") + # print() + df_new = pd.DataFrame() + if new_dfs: + all_new_dfs.extend(new_dfs) + df_new = pd.concat(all_new_dfs, ignore_index=True) + # print(f"asymmetric_new:", + # len(new_dfs), len(all_new_dfs), len(df_new)) + df_new = df_new.drop_duplicates() + df_new = df_new.reset_index(drop=True) + previous_samples = pd.concat([previous_samples, df_new], ignore_index=True) + previous_samples = previous_samples.drop_duplicates() + previous_samples = previous_samples.reset_index(drop=True) + # print(f"len(previous_samples): {len(previous_samples)} ", end="") + # print(f"len(all_new_dfs): {len(all_new_dfs)} ", end="") + # print(f"len(new_edges): {len(new_edges)} ", end="") + # print(f"len(new_dfs): {len(new_dfs)} ", end="") + # print() + # print(df_new) + df_edges = pd.DataFrame(new_edges) + merged = pd.merge(df_edges, previous_samples_in, how='left', indicator=True) + result = merged[merged['_merge'] == 'left_only'] + result = result.drop('_merge', axis=1) + df_new = pd.concat([df_new, result], ignore_index=True) + df_new = df_new.drop_duplicates() + df_new = df_new.reset_index(drop=True) + # print(f"len(previous_samples): {len(previous_samples)} ", end="") + # print(f"len(all_new_dfs): {len(all_new_dfs)} ", end="") + # print(f"len(new_edges): {len(new_edges)} ", end="") + # print(f"len(new_dfs): {len(new_dfs)} ", end="") + # print(f"len(merged): {len(merged)} ", end="") + # print(f"len(result): {len(result)} ", end="") + # print(f"len(df_new): {len(df_new)} ", end="") + # print() + # print(f"df_new asymmetric: {len(df_new)}; min_distance: {min_distance}; max_distance: {max_distance}") + return df_new + + # def new_samples_near_previous_samples( + # self, num_samples, previous_samples, downselect_parameters): + # """ + # Given a set of previous samples, generate a new set of samples + # near the previous samples. + # """ + # distance_map, min_distance, max_distance = self.make_distance_map( + # previous_samples, downselect_parameters) + # new_rows = [] + # for i, value in distance_map.items(): + # j = value[0][1] + # new_row = {} + # for parameter in downselect_parameters: + # new_row[parameter] = ( + # previous_samples.iloc[i][parameter] + # + previous_samples.iloc[j][parameter]) / 2.0 + # new_rows.append(new_row) + # return new_rows + + def add_missing_data_to_df(self, df): + df_dict_list = df.to_dict(orient='records') + df_dict_list = [self.add_missing_data(row) for row in df_dict_list] + return pd.DataFrame(df_dict_list) + + def add_missing_data(self, new_row): + new_sampling_dict = copy.deepcopy(self.data) + new_sampling_dict["type"] = "random" + new_sampling_dict["num_samples"] = 1 + sampler = RandomSampler(new_sampling_dict) + new_sample = sampler.get_samples()[0] + for key, value in new_row.items(): + new_sample[key] = value + return new_sample + + def get_nearby_candidates( + self, combined_samples, downselect_parameters, over_sample_rate=10): + """ + Get nearby candidates. + + """ + if self.data["over_sample_rate"] is not None: + over_sample_rate = self.data["over_sample_rate"] + + distance_map, _, _ = self.make_distance_map( + combined_samples, downselect_parameters) + + num_samples = self.data["num_samples"] + num_samples *= over_sample_rate * 1.0 + num_samples /= len(combined_samples) + num_samples = int(num_samples + 0.5) + sampler_list = [] + for i, value in distance_map.items(): + j = value[0][1] + new_sampling_dict = copy.deepcopy(self.data) + for parameter in downselect_parameters: + half_width = 0.5 * abs( + combined_samples.iloc[i][parameter] + - combined_samples.iloc[j][parameter]) + new_sampling_dict["parameters"][parameter]["min"] = ( + combined_samples.iloc[i][parameter] - half_width) + new_sampling_dict["parameters"][parameter]["max"] = ( + combined_samples.iloc[i][parameter] + half_width) + if (new_sampling_dict["parameters"][parameter]["min"] + < self.data["parameters"][parameter]["min"]): + new_sampling_dict["parameters"][parameter]["min"] = ( + self.data["parameters"][parameter]["min"]) + if (new_sampling_dict["parameters"][parameter]["max"] + > self.data["parameters"][parameter]["max"]): + new_sampling_dict["parameters"][parameter]["max"] = ( + self.data["parameters"][parameter]["max"]) + new_sampling_dict["on_sphere"] = True + new_sampling_dict["num_samples"] = num_samples + sampler_list.append(RandomSampler(new_sampling_dict)) + new_samples = [] + for sampler in sampler_list: + new_samples.extend(sampler.get_samples()) + return pd.DataFrame(new_samples) + + # def get_samples_with_previous_old(self, over_sample_rate=10): + # """ + # Get samples from the sampler. + + # This returns samples as a list of dictionaries, with the + # sample variables as the keys: + + # .. code:: python + + # [{'b': 0.89856, 'a': 1}, {'b': 0.923223, 'a': 1}, ... ] + # """ + # if self._samples is not None: + # return self._samples + + # if self.data["over_sample_rate"] is not None: + # over_sample_rate = self.data["over_sample_rate"] + + # self._samples = [] + # previous_samples = pd.read_csv(Path(self.data["previous_samples"])) + # num_samples_less_than_overtarget = 0 + # if "cost_target" in self.data: + # num_samples_less_than_target = len( + # previous_samples[ + # previous_samples[self.data["cost_variable"]] + # < self.data["cost_target"]]) + # if num_samples_less_than_target >= self.data["num_samples"]: + # self._samples = [] + # return self._samples + # else: + # num_samples_less_than_overtarget = len( + # previous_samples[ + # previous_samples[self.data["cost_variable"]] + # < self.data["cost_target"] + # * self.data["cost_target_oversample_ratio"]]) + # previous_headers = list(previous_samples.columns) + # # sort previous samples by cost + # previous_samples = previous_samples.sort_values( + # by=self.data["cost_variable"]) + # LOG.warning(f"previous_samples: {previous_samples[self.data['cost_variable']][:5].to_list()}") + # num_samples_to_keep = int( + # self.data["num_samples"] * self.data["downselect_ratio"]) + # num_samples_to_keep = max(num_samples_to_keep, num_samples_less_than_overtarget) + # if num_samples_to_keep > self.data["num_samples"]: + # LOG.warning("The number of samples to keep is greater than the " + # "number of samples to generate. The number of samples " + # "to generate will be increased to the number of " + # "samples to keep.") + # self.data["num_samples"] = num_samples_to_keep + # previous_samples = previous_samples[:num_samples_to_keep] + # downselect_parameters = [ + # parameter + # for parameter in self.data["parameters"].keys() + # if parameter in previous_headers] + # if not downselect_parameters: + # return self.get_samples_no_previous(over_sample_rate) + # new_rows = self.interpolate_points_symmetrically( + # previous_samples, downselect_parameters) + # if new_rows: + # print(f"symmetrically interpolated {len(new_rows)} points") + # df_new = pd.DataFrame(new_rows) + # # previous_samples = previous_samples.append(new_rows, ignore_index=True) + # previous_samples = pd.concat([previous_samples, df_new], ignore_index=True) + # new_rows = self.interpolate_points_asymmetrically( + # previous_samples, downselect_parameters) + # if new_rows: + # print(f" self.data["parameters"][parameter]["max"]): + # new_sampling_dict["parameters"][parameter]["max"] = ( + # self.data["parameters"][parameter]["max"]) + # new_sampling_dict["num_samples"] = num_samples + # sampler_list.append(RandomSampler(new_sampling_dict)) + # new_samples = [] + # for sampler in sampler_list: + # new_samples.extend(sampler.get_samples()) + # self._samples = [] + # for sample in new_samples: + # _sample = {} + # for parameter in downselect_parameters: + # _sample[parameter] = sample[parameter] + # self._samples.append(_sample) + # try: + # new_indices = self.downselect( + # self.data["num_samples"], + # previous_samples=previous_samples, + # return_indices=True) + # except Exception as exception: # pylint: disable=broad-except + # log_and_raise_exception( + # f"Error during 'downselect' in 'best_candidate' " + # f"sampling: {exception}") + # self._samples = [new_samples[i] for i in new_indices] + # return self._samples + + def get_samples_with_previous(self, over_sample_rate=10): """ Get samples from the sampler. @@ -74,19 +581,176 @@ def get_samples(self, over_sample_rate=10): if self._samples is not None: return self._samples + if self.data["over_sample_rate"] is not None: + over_sample_rate = self.data["over_sample_rate"] + self._samples = [] + previous_samples = pd.read_csv(Path(self.data["previous_samples"])) + previous_samples = self.add_missing_data_to_df(previous_samples) + + num_samples_less_than_overtarget = 0 + if "cost_target" in self.data: + num_samples_less_than_target = len( + previous_samples[ + previous_samples[self.data["cost_variable"]] + < self.data["cost_target"]]) + if num_samples_less_than_target >= self.data["num_samples"]: + self._samples = [] + return self._samples + else: + num_samples_less_than_overtarget = len( + previous_samples[ + previous_samples[self.data["cost_variable"]] + < self.data["cost_target"] + * self.data["cost_target_oversample_ratio"]]) + + # sort previous samples by cost + previous_samples = previous_samples.sort_values( + by=self.data["cost_variable"]) + num_samples_to_keep = int( + self.data["num_samples"] * self.data["downselect_ratio"]) + num_samples_to_keep = max(num_samples_to_keep, num_samples_less_than_overtarget) + previous_samples = previous_samples[:num_samples_to_keep] - new_sampling_dict = self.data.copy() + previous_headers = list(previous_samples.columns) + downselect_parameters = [ + parameter + for parameter in self.data["parameters"].keys() + if parameter in previous_headers] + if not downselect_parameters: + return self.get_samples_no_previous(over_sample_rate) + if self.data["remove_clustering"]: + new_rows_1 = self.interpolate_points_asymmetrically( + previous_samples, downselect_parameters) + print(f"new_rows_1 interpolate_points_asymmetrically: {len(new_rows_1)}") + # new_rows_1 = self.interpolate_points_symmetrically( + # previous_samples, downselect_parameters) + # new_rows_2 = self.interpolate_points_symmetrically( + # previous_samples, downselect_parameters) + # print(f"new_rows_2 interpolate_points_symmetrically: {len(new_rows_2)}") + # new_rows = pd.concat([new_rows_1, new_rows_2], ignore_index=True) + new_rows = new_rows_1 + print(f"new_rows: {len(new_rows)}") + new_rows = new_rows.drop_duplicates() + print(f"new_rows: {len(new_rows)}") + + if 'X' in new_rows.columns and 'Y' in new_rows.columns: + new_rows = new_rows.sort_values(['X', 'Y']) + print("new_rows:") + print(new_rows[['X', 'Y']]) + combined_samples = pd.concat( + [previous_samples, new_rows], ignore_index=True) + print(f"combined_samples: {len(combined_samples)}") + combined_samples = combined_samples.drop_duplicates() + print(f"combined_samples: {len(combined_samples)}") + combined_samples = combined_samples.reset_index(drop=True) + else: + combined_samples = previous_samples + new_candidates = self.get_nearby_candidates( + combined_samples, downselect_parameters, over_sample_rate) + if self.data["remove_clustering"]: + new_candidates = pd.concat( + [new_candidates, new_rows], ignore_index=True) + print(f"new_candidates: {len(new_candidates)}") + new_candidates = new_candidates.drop_duplicates() + print(f"new_candidates: {len(new_candidates)}") + new_candidates = new_candidates.reset_index(drop=True) + self._samples = [] + new_candidates_dict_list = new_candidates.to_dict(orient='records') + for sample in new_candidates_dict_list: + _sample = {} + for parameter in downselect_parameters: + _sample[parameter] = sample[parameter] + _sample = self.add_missing_data(_sample) + self._samples.append(_sample) + print(f"self._samples: {len(self._samples)}") + try: + new_indices = self.downselect( + self.data["num_samples"], + previous_samples=previous_samples, + downselect_parameters=downselect_parameters, + return_indices=True) + except Exception as exception: # pylint: disable=broad-except + log_and_raise_exception( + f"Error during 'downselect' in 'best_candidate' " + f"sampling: {exception}") + self._samples = [new_candidates_dict_list[i] for i in new_indices] + print(f"self._samples: {len(self._samples)}") + new_rows_dict_list = new_rows.to_dict(orient='records') + count = 0 + for new_row in new_rows_dict_list: + if new_row not in self._samples: + count += 1 + self._samples.append(new_row) + print(f"self._samples: {len(self._samples)}") + # if 'X' in self._samples[0] and 'Y' in self._samples[0]: + # df_temp = pd.DataFrame(self._samples) + # df_temp = df_temp.sort_values(['X', 'Y']) + # print("new samples:") + # print(df_temp[['X', 'Y']]) + if count: + print( + f"added {count} new rows from interpolation " + f"({len(new_rows)-count} already in self._samples)") + # self._samples = [ + # self.add_missing_data(_sample) + # for _sample in self._samples] + return self._samples + + def get_samples_no_previous(self, over_sample_rate=10): + """ + Get samples from the sampler. + + This returns samples as a list of dictionaries, with the + sample variables as the keys: + + .. code:: python + + [{'b': 0.89856, 'a': 1}, {'b': 0.923223, 'a': 1}, ... ] + """ + if self._samples is not None: + return self._samples + + if self.data["over_sample_rate"] is not None: + over_sample_rate = self.data["over_sample_rate"] + + self._samples = [] + + new_sampling_dict = {} + records_to_copy = ["num_samples", "constants", "parameters"] + for record in records_to_copy: + if record in self.data: + new_sampling_dict[record] = self.data[record] new_sampling_dict["num_samples"] *= over_sample_rate - new_sampling_dict["type"] = "random" + # new_sampling_dict["type"] = "random" + new_sampling_dict["type"] = "best_candidate" new_random_sample = RandomSampler(new_sampling_dict) new_random_sample.get_samples() try: new_random_sample.downselect(self.data["num_samples"]) - except Exception as exception: + except Exception as exception: # pylint: disable=broad-except log_and_raise_exception( f"Error during 'downselect' in 'best_candidate' " f"sampling: {exception}") - self._samples = new_random_sample._samples + self._samples = new_random_sample.get_samples() return self._samples + + def get_samples(self, over_sample_rate=10): + """ + Get samples from the sampler. + + This returns samples as a list of dictionaries, with the + sample variables as the keys: + + .. code:: python + + [{'b': 0.89856, 'a': 1}, {'b': 0.923223, 'a': 1}, ... ] + """ + if self._samples is not None: + return self._samples + + if "previous_samples" not in self.data: + return self.get_samples_no_previous(over_sample_rate) + + return self.get_samples_with_previous(over_sample_rate) \ No newline at end of file diff --git a/scisample/column_list_sampler.py b/scisample/column_list_sampler.py index fc63dee..efc0d24 100644 --- a/scisample/column_list_sampler.py +++ b/scisample/column_list_sampler.py @@ -81,7 +81,7 @@ def check_validity(self): self._check_variables_for_dups() # self.parameter_block must be called to check that # every row must have the same number of items - self.parameter_block + self.parameter_block # pylint: disable=pointless-statement @property def parameters(self): @@ -137,17 +137,21 @@ def get_samples(self): return False sample = {} for header, datum in zip(headers, data): + try: + datum = float(datum) + except ValueError: + pass sample[header] = datum parameter_samples.append(sample) - for i in range(len(parameter_samples)): + for parameter_sample in parameter_samples: new_sample = {} with suppress(KeyError): new_sample.update(self.data['constants']) with suppress(KeyError): - for key, value in parameter_samples[i].items(): + for key, value in parameter_sample.items(): new_sample[key] = value self._samples.append(new_sample) diff --git a/scisample/custom_sampler.py b/scisample/custom_sampler.py index a3354df..5860535 100644 --- a/scisample/custom_sampler.py +++ b/scisample/custom_sampler.py @@ -112,6 +112,7 @@ def get_samples(self): if self._samples is not None: return self._samples - self._samples = self.sample_function(**self.data['args']) + sample_function = self.sample_function + self._samples = sample_function(**self.data['args']) return self._samples diff --git a/scisample/random_sampler.py b/scisample/random_sampler.py index 54ea18a..711afcf 100644 --- a/scisample/random_sampler.py +++ b/scisample/random_sampler.py @@ -7,7 +7,7 @@ from contextlib import suppress from scisample.base_sampler import BaseSampler -from scisample.utils import log_and_raise_exception, test_for_min_max +from scisample.utils import test_for_min_max LOG = logging.getLogger(__name__) @@ -22,6 +22,8 @@ class RandomSampler(BaseSampler): type: random num_samples: 5 previous_samples: samples.csv # not supported yet + on_sphere: False # constrain points to a sphere + sphere_radius: 0.5 # radius of sphere constants: X1: 20 parameters: @@ -42,6 +44,8 @@ class RandomSampler(BaseSampler): [{X1: 20, X2: 5.632222227306036, X3: 6.633392173916806}, {X1: 20, X2: 7.44369755967992, X3: 8.941266067294213}] """ + DEFAULT_ON_SPHERE = False + DEFAULT_SPHERE_RADIUS = 0.5 def __init__(self, data): """ @@ -55,15 +59,12 @@ def __init__(self, data): def check_validity(self): super().check_validity() self._check_variables() - - # @TODO: test that file exists and it contains the right parameters - if 'previous_samples' in self.data.keys(): - log_and_raise_exception( - "'previous_samples' is not yet supported.\n" - " Please contact Chris Krenn or Brian Daub for assistance.") - # @TODO: add error check to schema test_for_min_max(self.data["parameters"]) + if "on_sphere" not in self.data: + self.data["on_sphere"] = self.DEFAULT_ON_SPHERE + if "sphere_radius" not in self.data: + self.data["sphere_radius"] = self.DEFAULT_SPHERE_RADIUS @property def parameters(self): @@ -91,31 +92,46 @@ def get_samples(self): random_list = [] min_dict = {} + mean_dict = {} range_dict = {} box = [] + if self.data["on_sphere"]: + normalized_random_list = [] + for _ in range(self.data["num_samples"]): + rand_point = [] + for _ in range(len(self.data["parameters"])): + rand_point.append(random.random() - 0.5) + norm = sum([x ** 2 for x in rand_point]) ** 0.5 + rand_point = [ + self.data["sphere_radius"] * x / norm for x in rand_point] + normalized_random_list.append(rand_point) + else: + normalized_random_list = [ + [random.random() - 0.5 for _ in range(len(self.data["parameters"]))] + for _ in range(self.data["num_samples"])] + for key, value in self.data["parameters"].items(): min_dict[key] = value["min"] range_dict[key] = value["max"] - value["min"] + mean_dict[key] = value["min"] + range_dict[key]/2 box.append([value["min"], value["max"]]) - for i in range(self.data["num_samples"]): + for normalized_random_point in normalized_random_list: random_dictionary = {} - for key, value in self.data["parameters"].items(): + for key in self.data["parameters"]: random_dictionary[key] = ( - min_dict[key] + random.random() * range_dict[key]) + mean_dict[key] + + normalized_random_point.pop() + * range_dict[key]) random_list.append(random_dictionary) - for i in range(len(random_list)): + for sample in random_list: new_sample = {} - with suppress(KeyError): new_sample.update(self.data['constants']) - with suppress(KeyError): - for key, value in random_list[i].items(): + for key, value in sample.items(): new_sample[key] = value - self._samples.append(new_sample) - return self._samples diff --git a/scisample/schema.py b/scisample/schema.py index 29a375f..1cafed3 100644 --- a/scisample/schema.py +++ b/scisample/schema.py @@ -141,7 +141,6 @@ def validate_sampler(sampler_data): 'properties': { 'type': {'type': 'string'}, 'num_samples': {'type': 'integer'}, - 'previous_samples': {'type': 'string'}, 'constants': {'type': 'object'}, 'parameters': { 'type': 'object' @@ -150,8 +149,22 @@ def validate_sampler(sampler_data): 'required': ['type', 'num_samples'], } -BEST_CANDIDATE_SCHEMA = RANDOM_SCHEMA - +BEST_CANDIDATE_SCHEMA = { + 'type': 'object', + 'properties': { + 'type': {'type': 'string'}, + 'num_samples': {'type': 'integer'}, + 'previous_samples': {'type': 'string'}, + 'cost_variable': {'type': 'string'}, + 'downselect_ratio': {'type': 'number'}, + 'voxel_overlap': {'type': 'number'}, + 'constants': {'type': 'object'}, + 'parameters': { + 'type': 'object' + }, + }, + 'required': ['type', 'num_samples'], +} UQPIPELINE_SCHEMA = { 'type': 'object', diff --git a/scisample/smart_sampler.py b/scisample/smart_sampler.py new file mode 100644 index 0000000..fef9b6b --- /dev/null +++ b/scisample/smart_sampler.py @@ -0,0 +1,321 @@ +""" +Module defining the custom sampler object. +""" + +# @TODO: support more parameters than in previous_samples + +import logging +import copy +from collections import defaultdict +from pathlib import Path + +import pandas as pd + +from scisample.random_sampler import RandomSampler +from scisample.utils import (log_and_raise_exception, manhattan_distance) +LOG = logging.getLogger(__name__) + + +class BestCandidateSampler(RandomSampler): + """ + Class defining best candidate sampling. + + .. code:: yaml + + sampler: + type: best_candidate + num_samples: 30 + previous_samples: samples.csv # (string) optional + cost_variable: cost # (string) required if previous_samples is provided + cost_target: 1.0 # optional + cost_target_oversample_ratio: 2.0 # default = BestCandidateSampler.DEFAULT_COST_TARGET_OVERSAMPLE_RATIO + downselect_ratio: 0.3 # default = BestCandidateSampler.DEFAULT_DOWNSELECT_RATIO + voxel_overlap: 0.55 # default = BestCandidateSampler.DEFAULT_VOXEL_OVERLAP + constants: + X1: 20 + parameters: + X2: + min: 5 max: 10 + X3: + min: 5 max: 10 + + A total of ``num_samples`` will be generated. Entries in the ``constants`` + dictionary will be added to all samples. Entries in the ``parameters`` + block will be selected from a range of ``min`` to ``max``. The final + distribution will be generated using a best candidate algorithm. The result + of the above block would be something like: + + .. code:: python + + [{X1: 20, X2: 5.632222227306036, X3: 6.633392173916806}, + {X1: 20, X2: 7.44369755967992, X3: 8.941266067294213}] + + If ``previous_samples`` is provided, the algorithm will select points near + the best points from the previous samples. The ``cost_variable`` is used to + determine the best points. The ``downselect_ratio`` defines which fraction + of the previous samples will be used to generate the next set of samples. + The ``voxel_overlap`` defines overlap between nearest neighbors used for + sampling. (When the voxel_overlap is 1.0, each voxel surrounding a previous + point just touches its nearest neighbor.) + + If ``cost_target`` is provided, the algorithm will stop (e.g. return no new + samples) when the number of samples with a cost less than ``cost_target`` + is greater than or equal to ``num_samples``. The algorithm will also + include near neighbors less than or equal to ``cost_target_oversample_ratio + * cost_target`` when selecting the next set of samples. (This helps to + ensure that the edges valid space are explored.) + """ + DEFAULT_DOWNSELECT_RATIO = 0.3 + DEFAULT_VOXEL_OVERLAP = 0.55 + DEFAULT_COST_TARGET_OVERSAMPLE_RATIO = 2.0 + + def __init__(self, data): + """ + Initialize the sampler. + + :param data: Dictionary of sampler data. + """ + super().__init__(data) + self.check_validity() + if "over_sample_rate" not in self.data: + self.data["over_sample_rate"] = None + + # def check_validity(self): + # super().check_validity() + # self._check_variables() + # if "downselect_ratio" in self.data: + # if self.data["downselect_ratio"] <= 0.0: + # log_and_raise_exception( + # "The 'downselect_ratio' must be > 0.0.") + # if self.data["downselect_ratio"] > 1.0: + # log_and_raise_exception( + # "The 'downselect_ratio' must be <= 1.0.") + # if "voxel_overlap" in self.data: + # if self.data["voxel_overlap"] <= 0.0: + # log_and_raise_exception( + # "The 'voxel_overlap' must be greater than 0.0.") + # if "previous_samples" in self.data: + # required_fields = [ + # "cost_variable", "downselect_ratio", "voxel_overlap"] + # missing_fields = [] + # for field in required_fields: + # if field not in self.data: + # missing_fields.append(field) + # if missing_fields: + # log_and_raise_exception( + # "When using 'previous_samples', best candidate " + # f"sampling requires '{missing_fields}' fields.") + + def check_validity(self): + super().check_validity() + self._check_variables() + if "cost_target_oversample_ratio" not in self.data: + self.data["cost_target_oversample_ratio"] = ( + self.DEFAULT_COST_TARGET_OVERSAMPLE_RATIO) + if "downselect_ratio" in self.data: + if self.data["downselect_ratio"] <= 0.0: + log_and_raise_exception("The 'downselect_ratio' must be > 0.0.") + if self.data["downselect_ratio"] > 1.0: + log_and_raise_exception("The 'downselect_ratio' must be <= 1.0.") + else: + self.data["downselect_ratio"] = self.DEFAULT_DOWNSELECT_RATIO + if "voxel_overlap" in self.data: + if self.data["voxel_overlap"] <= 0.0: + log_and_raise_exception("The 'voxel_overlap' must be greater than 0.0.") + else: + self.data["voxel_overlap"] = self.DEFAULT_VOXEL_OVERLAP + if "previous_samples" in self.data: + required_fields = [ + "cost_variable"] + missing_fields = [] + for field in required_fields: + if field not in self.data: + missing_fields.append(field) + if missing_fields: + log_and_raise_exception( + "When using 'previous_samples', best candidate sampling " + f"requires '{missing_fields}' fields.") + else: + previous_samples = pd.read_csv(Path(self.data["previous_samples"])) + if self.data["cost_variable"] not in previous_samples.columns: + log_and_raise_exception( + f"'cost_variable' '{self.data['cost_variable']}' is not present in 'previous_samples'." + ) + + # @TODO: what is the more correct way to do this? + # pylint warning + # W0221 - Parameters differ from overridden 'get_samples' method + # (arguments-differ) + + def distance(self, point_1, point_2): + """ Calculate the distance between two points. """ + return manhattan_distance(point_1, point_2) + + def get_samples_with_previous(self, over_sample_rate=10): + """ + Get samples from the sampler. + + This returns samples as a list of dictionaries, with the + sample variables as the keys: + + .. code:: python + + [{'b': 0.89856, 'a': 1}, {'b': 0.923223, 'a': 1}, ... ] + """ + if self._samples is not None: + return self._samples + + if self.data["over_sample_rate"] is not None: + over_sample_rate = self.data["over_sample_rate"] + + self._samples = [] + previous_samples = pd.read_csv(Path(self.data["previous_samples"])) + num_samples_less_than_overtarget = 0 + if "cost_target" in self.data: + num_samples_less_than_target = len( + previous_samples[ + previous_samples[self.data["cost_variable"]] + < self.data["cost_target"]]) + if num_samples_less_than_target >= self.data["num_samples"]: + self._samples = [] + return self._samples + else: + num_samples_less_than_overtarget = len( + previous_samples[ + previous_samples[self.data["cost_variable"]] + < self.data["cost_target"] + * self.data["cost_target_oversample_ratio"]]) + previous_headers = list(previous_samples.columns) + # sort previous samples by cost + previous_samples = previous_samples.sort_values( + by=self.data["cost_variable"]) + LOG.warning(f"previous_samples: {previous_samples[self.data['cost_variable']][:5].to_list()}") + num_samples_to_keep = int( + self.data["num_samples"] * self.data["downselect_ratio"]) + num_samples_to_keep = max(num_samples_to_keep, num_samples_less_than_overtarget) + if num_samples_to_keep > self.data["num_samples"]: + LOG.warning("The number of samples to keep is greater than the " + "number of samples to generate. The number of samples " + "to generate will be increased to the number of " + "samples to keep.") + self.data["num_samples"] = num_samples_to_keep + previous_samples = previous_samples[:num_samples_to_keep] + downselect_parameters = [ + parameter + for parameter in self.data["parameters"].keys() + if parameter in previous_headers] + if not downselect_parameters: + return self.get_samples_no_previous(over_sample_rate) + # create distance map + distance_map = defaultdict(list) + for i in range(len(previous_samples)): + point_1 = previous_samples.iloc[i][downselect_parameters] + for j in range(i+1, len(previous_samples)): + point_2 = previous_samples.iloc[j][downselect_parameters] + distance_map[i].append([self.distance(point_1, point_2), j]) + distance_map[j].append([self.distance(point_1, point_2), i]) + for value in distance_map.values(): + value.sort(key=lambda x: x[0]) + num_samples = self.data["num_samples"] + num_samples *= over_sample_rate * 1.0 + num_samples /= num_samples_to_keep + num_samples = int(num_samples + 0.5) + sampler_list = [] + for i, value in distance_map.items(): + j = value[0][1] + new_sampling_dict = copy.deepcopy(self.data) + for parameter in downselect_parameters: + half_width = self.data["voxel_overlap"] * abs( + previous_samples.iloc[i][parameter] + - previous_samples.iloc[j][parameter]) + new_sampling_dict["parameters"][parameter]["min"] = ( + previous_samples.iloc[i][parameter] - half_width) + new_sampling_dict["parameters"][parameter]["max"] = ( + previous_samples.iloc[i][parameter] + half_width) + if (new_sampling_dict["parameters"][parameter]["min"] + < self.data["parameters"][parameter]["min"]): + new_sampling_dict["parameters"][parameter]["min"] = ( + self.data["parameters"][parameter]["min"]) + if (new_sampling_dict["parameters"][parameter]["max"] + > self.data["parameters"][parameter]["max"]): + new_sampling_dict["parameters"][parameter]["max"] = ( + self.data["parameters"][parameter]["max"]) + new_sampling_dict["num_samples"] = num_samples + sampler_list.append(RandomSampler(new_sampling_dict)) + new_samples = [] + for sampler in sampler_list: + new_samples.extend(sampler.get_samples()) + self._samples = [] + for sample in new_samples: + _sample = {} + for parameter in downselect_parameters: + _sample[parameter] = sample[parameter] + self._samples.append(_sample) + try: + new_indices = self.downselect( + self.data["num_samples"], + previous_samples=previous_samples, + return_indices=True) + except Exception as exception: # pylint: disable=broad-except + log_and_raise_exception( + f"Error during 'downselect' in 'best_candidate' " + f"sampling: {exception}") + self._samples = [new_samples[i] for i in new_indices] + return self._samples + + def get_samples_no_previous(self, over_sample_rate=10): + """ + Get samples from the sampler. + + This returns samples as a list of dictionaries, with the + sample variables as the keys: + + .. code:: python + + [{'b': 0.89856, 'a': 1}, {'b': 0.923223, 'a': 1}, ... ] + """ + if self._samples is not None: + return self._samples + + if self.data["over_sample_rate"] is not None: + over_sample_rate = self.data["over_sample_rate"] + + self._samples = [] + + new_sampling_dict = {} + records_to_copy = ["num_samples", "constants", "parameters"] + for record in records_to_copy: + if record in self.data: + new_sampling_dict[record] = self.data[record] + new_sampling_dict["num_samples"] *= over_sample_rate + new_sampling_dict["type"] = "random" + new_random_sample = RandomSampler(new_sampling_dict) + new_random_sample.get_samples() + try: + new_random_sample.downselect(self.data["num_samples"]) + except Exception as exception: # pylint: disable=broad-except + log_and_raise_exception( + f"Error during 'downselect' in 'best_candidate' " + f"sampling: {exception}") + self._samples = new_random_sample.get_samples() + + return self._samples + + def get_samples(self, over_sample_rate=10): + """ + Get samples from the sampler. + + This returns samples as a list of dictionaries, with the + sample variables as the keys: + + .. code:: python + + [{'b': 0.89856, 'a': 1}, {'b': 0.923223, 'a': 1}, ... ] + """ + if self._samples is not None: + return self._samples + + if "previous_samples" not in self.data: + return self.get_samples_no_previous(over_sample_rate) + + return self.get_samples_with_previous(over_sample_rate) \ No newline at end of file diff --git a/scisample/uqpipeline_sampler.py b/scisample/uqpipeline_sampler.py index 5503cf6..9daa635 100644 --- a/scisample/uqpipeline_sampler.py +++ b/scisample/uqpipeline_sampler.py @@ -6,6 +6,7 @@ import os import sys from contextlib import suppress +from pathlib import Path from scisample.base_sampler import BaseSampler from scisample.utils import log_and_raise_exception, read_yaml @@ -14,7 +15,6 @@ # import os # import sys # from scisample.utils import read_yaml -from pathlib import Path import pkg_resources UQPIPELINE_SAMPLE_IMPORT = False @@ -188,7 +188,7 @@ def get_samples(self): LOG.info("generating uqpipeline samples") try: exec(self.data['uq_code']) - except Exception: + except Exception: # pylint: disable=broad-except log_and_raise_exception( "unknown error when executing 'uq_code':" f"{self.data['uq_code']}") @@ -207,7 +207,7 @@ def get_samples(self): "Unknown error when attempting to use" "uq_pipeline code with scisample." "Please contact a developer.") - except Exception: + except Exception: # pylint: disable=broad-except log_and_raise_exception( "unknown error when evaluating 'uq_samples':" f"{self.data['uq_samples']}") diff --git a/scisample/utils.py b/scisample/utils.py index 844f457..ff63da1 100644 --- a/scisample/utils.py +++ b/scisample/utils.py @@ -10,6 +10,7 @@ import yaml import numpy import parse +import numpy as np LOG = logging.getLogger(__name__) @@ -66,7 +67,7 @@ def read_yaml(filename): :param filename: Name of file to read. :returns: Dictionary of file contents. """ - with open(filename, 'r') as _file: + with open(filename, 'r', encoding='utf-8') as _file: content = yaml.safe_load(_file) return content @@ -76,7 +77,7 @@ def read_csv(filename): Reads csv files and returns them as a list of lists. """ results = [] - with open(filename, newline='') as _file: + with open(filename, newline='', encoding='utf-8') as _file: csvreader = csv.reader( _file, skipinitialspace=True, @@ -229,3 +230,21 @@ def parameter_list(start, stop, step=None, num_points=None): return_list = list(numpy.linspace(start, stop, num_points)) return return_list + + +def manhattan_distance(point_1, point_2): + """ + Calculate the Manhattan distance between two points. + + :param point_1: First point + :param point_2: Second point + :returns: Manhattan distance between the two points + """ + sum = 0 + for a, b in zip(point_1, point_2): + try: + if not np.isnan(a) and not np.isnan(b): + sum += abs(a - b) + except TypeError: + pass + return sum diff --git a/tests/test_best_candidate_units.py b/tests/test_best_candidate_units.py new file mode 100644 index 0000000..32bc96c --- /dev/null +++ b/tests/test_best_candidate_units.py @@ -0,0 +1,368 @@ +""" +Sampler Tests + +Unit tests for the BestCandidateSampler +""" + +import os +import shutil +import tempfile +import unittest +import importlib +import pandas as pd + +import yaml + +from scisample.best_candidate_sampler import BestCandidateSampler +from scisample.samplers import new_sampler +from scisample.utils import SamplingError, read_yaml + +PANDAS_PLUS = True +if (not importlib.util.find_spec("pandas") + or not importlib.util.find_spec("numpy") + or not importlib.util.find_spec("scipy.spatial")): + PANDAS_PLUS = False + +def new_sampler_from_yaml(yaml_text): + """Returns sampler from yaml text""" + return new_sampler( + yaml.safe_load(yaml_text)) + +class TestBestCandidateUnits(unittest.TestCase): + """ + Scenario: unit tests for BestCandidate + """ + def setUp(self): + if not PANDAS_PLUS: + self.skipTest("Pandas not installed") + yaml_text = """ + type: best_candidate + num_samples: 5 + constants: + X1: 20 + X2: foo + parameters: + X3: + min: 0 + max: 25 + X4: + min: 0 + max: 25 + """ + self.sampler = new_sampler_from_yaml(yaml_text) + + def test_manhattan_distance(self): + """ + Given two points, + manhattan_distance should return the correct distance. + """ + + assert self.sampler.distance((0, 0), (1, 1)) == 2 + assert self.sampler.distance((0, 0), (1, 2)) == 3 + assert self.sampler.distance((0, 0), (2, 1)) == 3 + assert self.sampler.distance((0, 0), (2, 2)) == 4 + assert self.sampler.distance((0, 0), (3, 3)) == 6 + + def test_logarithmic_interpolation(self): + """ + Given a set of points, + make_distance_map should return the correct distance map. + """ + # def logarithmic_interpolation(self, point1, point2, min_distance): + + # Sample list of points 1 + points = [ + {'x': 0, 'y': 0}, + {'x': 8, 'y': 8}, + ] + # Create DataFrame + df = pd.DataFrame(points) + new_rows = self.sampler.logarithmic_interpolation( + df.iloc[0], df.iloc[1], 1) + print(new_rows) + print(len(new_rows)) + assert len(new_rows) == 7 + points = [ + [4, 4], + [2, 2], + [6, 6], + [1, 1], + [7, 7], + [0.5, 0.5], + [7.5, 7.5], + ] + for point in points: + subset = new_rows[new_rows['x'] == point[0]] + assert point[1] in subset['y'].values + + + def test_make_distance_map(self): + """ + Given a set of points, + make_distance_map should return the correct distance map. + """ + # Sample list of points 1 + points = [ + {'x': 1, 'y': 1, 'z': 1}, + {'x': 2, 'y': 2, 'z': 2}, + {'x': 3, 'y': 3, 'z': 3}, + ] + # Create DataFrame + df = pd.DataFrame(points) + distance_map, min_distance, max_distance = ( + self.sampler.make_distance_map(df, ['x', 'y'])) + print(distance_map, min_distance, max_distance) + assert distance_map == { + 0: [[2, 1], [4, 2]], + 1: [[2, 0], [2, 2]], + 2: [[2, 1], [4, 0]] + } + assert min_distance == 2 + assert max_distance == 2 + # Sample list of points 2 + points = [ + {'x': 1, 'y': 1, 'z': 1}, + {'x': 2, 'y': 2, 'z': 2}, + {'x': 4, 'y': 4, 'z': 4}, + ] + # Create DataFrame + df = pd.DataFrame(points) + distance_map, min_distance, max_distance = ( + self.sampler.make_distance_map(df, ['x', 'y'])) + print(distance_map, min_distance, max_distance) + assert min_distance == 2 + assert max_distance == 4 + assert distance_map == { + 0: [[2, 1], [6, 2]], + 1: [[2, 0], [4, 2]], + 2: [[4, 1], [6, 0]] + } + # Sample list of points 3 + points = [ + {'x': 1, 'y': 1, 'z': 1}, + {'x': 2, 'y': 2, 'z': 2}, + {'x': 4, 'y': 4, 'z': 4}, + ] + # Create DataFrame + df = pd.DataFrame(points) + distance_map, min_distance, max_distance = ( + self.sampler.make_distance_map(df, ['x', 'y', 'z'])) + print(distance_map, min_distance, max_distance) + assert min_distance == 3 + assert max_distance == 6 + assert distance_map == { + 0: [[3, 1], [9, 2]], + 1: [[3, 0], [6, 2]], + 2: [[6, 1], [9, 0]] + } + +class TestDownselect(unittest.TestCase): + """ + Scenario: unit tests for downselect + """ + def setUp(self): + if not PANDAS_PLUS: + self.skipTest("Pandas not installed") + yaml_text = """ + type: column_list + parameters: | + x y + 1 1 + 1.1 1.1 + 2 2 + 4 4 + 8 8 + """ + self.sampler = new_sampler_from_yaml(yaml_text) + + def test_downselect_1(self): + """ + Given 5 points, downselect(3) should remove nearest neighbors + """ + # samples = self.sampler.get_samples() + # print(samples) + self.sampler.downselect(3) + samples = self.sampler.get_samples() + assert samples == [ + {'x': 1.0, 'y': 1.0}, + {'x': 8.0, 'y': 8.0}, + {'x': 4.0, 'y': 4.0}, + ] + + def test_downselect_2(self): + """ + Given 5 points, downselect(3) should remove nearest neighbors + """ + # samples = self.sampler.get_samples() + # print(samples) + previous_samples_list = [{'x': 1.0, 'y': 1.0}] + previous_samples_df = pd.DataFrame(previous_samples_list) + self.sampler.downselect(2, previous_samples=previous_samples_df) + samples = self.sampler.get_samples() + assert samples == [ + {'x': 8.0, 'y': 8.0}, + {'x': 4.0, 'y': 4.0}, + ] + + def test_downselect_3(self): + """ + Given 5 points, downselect(3) should remove nearest neighbors + """ + # samples = self.sampler.get_samples() + # print(samples) + previous_samples_list = [{'x': 1.2, 'y': 1.2}] + previous_samples_df = pd.DataFrame(previous_samples_list) + self.sampler.downselect(2, previous_samples=previous_samples_df) + samples = self.sampler.get_samples() + assert samples == [ + {'x': 8.0, 'y': 8.0}, + {'x': 4.0, 'y': 4.0}, + ] + +class TestInterpolatePointsSymmetrically(unittest.TestCase): + """ + Scenario: unit tests for interpolate_points_symmetrically + """ + def setUp(self): + if not PANDAS_PLUS: + self.skipTest("Pandas not installed") + self.sampler = None + + def test_interpolate_points_symmetrically_1(self): + """ + Given 5 points, test_interpolate_points_symmetrically + should add 4 points + """ + yaml_text = """ + type: column_list + parameters: | + x y + 1 1 + 2 2 + 4 4 + 8 8 + 16 16 + """ + self.sampler = new_sampler_from_yaml(yaml_text) + previous_samples = pd.DataFrame(self.sampler.get_samples()) + yaml_text = """ + type: best_candidate + num_samples: 5 + constants: + X1: 20 + X2: foo + parameters: + x: + min: 0 + max: 25 + y: + min: 0 + max: 25 + """ + best_candidate_sampler = new_sampler_from_yaml(yaml_text) + new_rows = best_candidate_sampler.interpolate_points_symmetrically( + previous_samples, ['x', 'y']) + assert len(new_rows) == 4 + new_values = [6.0, 10.0, 12.0, 14.0] + for value in new_values: + assert value in new_rows['x'].values + assert value in new_rows['y'].values + + def test_interpolate_points_symmetrically_2(self): + """ + Given 6 points, test_interpolate_points_symmetrically + should add 1 point + """ + yaml_text = """ + type: column_list + parameters: | + x y + 1 1 + 2 2 + 4 4 + 8 8 + 16 16 + 18 18 + """ + self.sampler = new_sampler_from_yaml(yaml_text) + previous_samples = pd.DataFrame(self.sampler.get_samples()) + yaml_text = """ + type: best_candidate + num_samples: 5 + constants: + X1: 20 + X2: foo + parameters: + x: + min: 0 + max: 25 + y: + min: 0 + max: 25 + """ + best_candidate_sampler = new_sampler_from_yaml(yaml_text) + new_rows = best_candidate_sampler.interpolate_points_symmetrically( + previous_samples, ['x', 'y']) + assert len(new_rows) == 1 + new_values = [6.0] + for value in new_values: + assert value in new_rows['x'].values + assert value in new_rows['y'].values + +class TestInterpolatePointsAsymmetrically(unittest.TestCase): + """ + Scenario: unit tests for interpolate_points_asymmetrically + """ + def setUp(self): + if not PANDAS_PLUS: + self.skipTest("Pandas not installed") + self.sampler = None + + def test_interpolate_points_asymmetrically_1(self): + """ + Given 4 points, test_interpolate_points_asymmetrically + should add 1 point + """ + yaml_text = """ + type: column_list + parameters: | + x y + 1 1 + 2 2 + 4 4 + 8 8 + 16 16 + 18 18 + """ + self.sampler = new_sampler_from_yaml(yaml_text) + previous_samples = pd.DataFrame(self.sampler.get_samples()) + yaml_text = """ + type: best_candidate + num_samples: 5 + constants: + X1: 20 + X2: foo + parameters: + x: + min: 0 + max: 25 + y: + min: 0 + max: 25 + """ + best_candidate_sampler = new_sampler_from_yaml(yaml_text) + new_rows = best_candidate_sampler.interpolate_points_asymmetrically( + previous_samples, ['x', 'y']) + print(previous_samples) + print(new_rows) + assert len(new_rows) == 4 + # Points to check + points = [ + [1, 0], + [0, 1], + [18, 20], + [20, 18], + ] + for point in points: + subset = new_rows[new_rows['x'] == point[0]] + assert point[1] in subset['y'].values \ No newline at end of file diff --git a/tests/test_import.py b/tests/test_import.py deleted file mode 100644 index 8782955..0000000 --- a/tests/test_import.py +++ /dev/null @@ -1,695 +0,0 @@ -""" -Sampler Tests - -Unit tests for the codepy sampler objects: -#. ListSampler, -#. ColumnListSampler, -#. CrossProductSampler, -#. RandomSampler, -#. BestCandidateSampler, -#. CsvSampler, -#. CustomSampler - -More tests on invalid samplers are likely needed. -""" - -import os -import shutil -import tempfile -import unittest -from contextlib import suppress - -import pytest -import yaml - -from scisample.best_candidate_sampler import BestCandidateSampler -from scisample.column_list_sampler import ColumnListSampler -from scisample.cross_product_sampler import CrossProductSampler -from scisample.list_sampler import ListSampler -from scisample.random_sampler import RandomSampler -from scisample.custom_sampler import CustomSampler -from scisample.csv_sampler import CsvSampler -from scisample.samplers import new_sampler -from scisample.utils import SamplingError, read_yaml #, new_sampler_from_yaml - -PANDAS_PLUS = False -with suppress(ModuleNotFoundError): - import pandas as pd - import numpy as np - import scipy.spatial as spatial - PANDAS_PLUS = True - -# @TODO: improve coverage - -def new_sampler_from_yaml(yaml_text): - """Returns sampler from yaml text""" - return new_sampler( - yaml.safe_load(yaml_text)) - -class TestScisampleExceptions(unittest.TestCase): - """ - Scenario: Requesting samplers with invalid yaml input - """ - - def test_missing_type_exception(self): - """ - Given a missing sampler type, - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - foo: bar - #constants: - # X1: 20 - #parameters: - # X2: [5, 10] - # X3: [5, 10] - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "No type entry in sampler data" - in str(context.exception)) - - def test_invalid_type_exception(self): - """ - Given an invalid sampler type, - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - type: foobar - #constants: - # X1: 20 - #parameters: - # X2: [5, 10] - # X3: [5, 10] - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "not a recognized sampler type" - in str(context.exception)) - - def test_missing_data_exception(self): - """ - Given no constants or parameters - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - type: list - #constants: - # X1: 20 - #parameters: - # X2: [5, 10] - # X3: [5, 10] - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "Either constants or parameters must be included" - in str(context.exception)) - - def test_duplicate_data_exception(self): - """ - Given a variable in both constants and parameters - And I request a new sampler - Then I should get a SamplerException - """ - # @TODO: We can not detect if parameters are defined twice. - # @TODO: Fixing this requires a rewrite of read_yaml. - yaml_text = """ - type: list - constants: - X2: 20 - parameters: - X2: [5, 10] - X2: [5, 10] - X3: [5, 10] - X3: [5, 10] - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "The following constants or parameters are defined more than once" - in str(context.exception)) - - -class TestScisampleUniversal(unittest.TestCase): - """ - Scenario: Testing behavior valid for multiple samplers - """ - def test_constants_only(self): - """ - Given only constants - And I request a new sampler - Then I should get a sampler with one sample - With appropriate values - """ - yaml_text = """ - type: list - constants: - X1: 20 - X2: 30 - #parameters: - # X2: [5, 10] - # X3: [5, 10] - """ - sampler = new_sampler_from_yaml(yaml_text) - samples = sampler.get_samples() - - self.assertEqual(len(samples), 1) - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertEqual(sample['X2'], 30) - - def test_parameters_only(self): - """ - Given only parameters - And I request a new sampler - Then I should get appropriate values - """ - yaml_text = """ - type: list - #constants: - # X1: 20 - parameters: - X2: [5, 10] - X3: [5, 10] - """ - sampler = new_sampler_from_yaml(yaml_text) - samples = sampler.get_samples() - - self.assertEqual(len(samples), 2) - - self.assertEqual(samples[0]['X2'], 5) - self.assertEqual(samples[0]['X3'], 5) - self.assertEqual(samples[1]['X2'], 10) - self.assertEqual(samples[1]['X3'], 10) - - -class TestScisampleList(unittest.TestCase): - """ - Scenario: normal and abnormal tests for ListSampler - """ - - def test_normal(self): - """ - Given a list specification - And I request a new sampler - Then I should get a ListSampler - With appropriate values - """ - yaml_text = """ - type: list - constants: - X1: 20 - parameters: - X2: [5, 10] - X3: - min: 5 - max: 10 - step: 5 - X4: 5.0 to 10 by 5.0 - X5: "[5.0:10.0:5]" - X6: - start: 5 - stop: 10 - num_points: 2 - """ - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, ListSampler)) - - samples = sampler.get_samples() - - self.assertEqual(len(samples), 2) - for sample in samples: - self.assertEqual(sample['X1'], 20) - for i in range(2, 7): - self.assertEqual(samples[0][f'X{i}'], 5) - self.assertEqual(samples[1][f'X{i}'], 10) - sampler - self.assertEqual(samples, - [{'X1': 20, 'X2': 5, 'X3': 5, 'X4': 5, 'X5': 5, 'X6': 5}, - {'X1': 20, 'X2': 10, 'X3': 10, 'X4': 10, 'X5': 10, 'X6': 10}]) - self.assertEqual(sampler.parameter_block, - {'X1': {'values': [20, 20], 'label': 'X1.%%'}, - 'X2': {'values': [5, 10], 'label': 'X2.%%'}, - 'X3': {'values': [5, 10], 'label': 'X3.%%'}, - 'X4': {'values': [5, 10], 'label': 'X4.%%'}, - 'X5': {'values': [5, 10], 'label': 'X5.%%'}, - 'X6': {'values': [5, 10], 'label': 'X6.%%'}}) - - def test_error(self): - """ - Given an invalid list specification - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - type: list - constants: - X1: 20 - parameters: - X2: [5, 10, 20] - X3: [5, 10] - X4: [5, 10] - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "All parameters must have the same number of values" - in str(context.exception)) - - -class TestScisampleCrossProduct(unittest.TestCase): - """ - Scenario: normal tests for CrossProductSampler - """ - def test_normal(self): - """ - Given a cross_product specification - And I request a new sampler - Then I should get a CrossProductSampler - With appropriate values - """ - yaml_text = """ - # sampler: - type: cross_product - constants: - X1: 20 - parameters: - X2: [5, 10] - X3: [5, 10] - """ - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, CrossProductSampler)) - - samples = sampler.get_samples() - - self.assertEqual(sampler.parameters, ["X1", "X2", "X3"]) - self.assertEqual(len(samples), 4) - - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertEqual(samples[0]['X2'], 5) - self.assertEqual(samples[0]['X3'], 5) - self.assertEqual(samples[1]['X2'], 5) - self.assertEqual(samples[1]['X3'], 10) - self.assertEqual(samples[2]['X2'], 10) - self.assertEqual(samples[2]['X3'], 5) - self.assertEqual(samples[3]['X2'], 10) - self.assertEqual(samples[3]['X3'], 10) - - -class TestScisampleColumnList(unittest.TestCase): - """ - Scenario: normal and abnormal tests for ColumnListSampler - """ - def test_normal(self): - """ - Given a column_list specification - And I request a new sampler - Then I should get a ColumnListSampler - With appropriate values - """ - yaml_text = """ - type: column_list - constants: - X1: 20 - parameters: | - X2 X3 X4 - 5 5 5 - 10 10 10 - """ - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, ColumnListSampler)) - - samples = sampler.get_samples() - - self.assertEqual(len(samples), 2) - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertEqual(samples[0]['X2'], '5') - self.assertEqual(samples[0]['X3'], '5') - self.assertEqual(samples[0]['X4'], '5') - self.assertEqual(samples[1]['X2'], '10') - self.assertEqual(samples[1]['X3'], '10') - self.assertEqual(samples[1]['X4'], '10') - - def test_comments(self): - """ - Given a column_list specification - And I request a new sampler - Then I should get a ColumnListSampler - With appropriate values - And any commented lines should be ignored. - """ - yaml_text = """ - type: column_list - constants: - X1: 20 - parameters: | - X2 X3 X4 - 5 5 5 # This is a comment - 10 10 10 - #15 15 15 # Don't process this line - """ - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, ColumnListSampler)) - - samples = sampler.get_samples() - - self.assertEqual(len(samples), 2) - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertEqual(samples[0]['X2'], '5') - self.assertEqual(samples[0]['X3'], '5') - self.assertEqual(samples[0]['X4'], '5') - self.assertEqual(samples[1]['X2'], '10') - self.assertEqual(samples[1]['X3'], '10') - self.assertEqual(samples[1]['X4'], '10') - - def test_error(self): - """ - Given an invalid column_list specification - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - type: column_list - constants: - X1: 20 - parameters: | - X2 X3 X4 - 5 5 5 - 10 10 10 - 20 - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "All rows must have the same number of values" - in str(context.exception)) - - -class TestScisampleRandomSampler(unittest.TestCase): - """ - Scenario: normal and abnormal tests for RandomSampler - """ - def test_normal(self): - """ - Given a random specification - And I request a new sampler - Then I should get a RandomSampler - With appropriate values - """ - yaml_text = """ - type: random - num_samples: 5 - #previous_samples: samples.csv # optional - constants: - X1: 20 - parameters: - X2: - min: 5 - max: 10 - X3: - min: 5 - max: 10 - """ - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, RandomSampler)) - - samples = sampler.get_samples() - - self.assertEqual(len(samples), 5) - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertTrue(sample['X2'] > 5) - self.assertTrue(sample['X3'] > 5) - self.assertTrue(sample['X2'] < 10) - self.assertTrue(sample['X3'] < 10) - - def test_normal2(self): - """ - Given a random specification - And I request a new sampler - Then I should get a RandomSampler - With appropriate values - """ - yaml_text = """ - type: random - num_samples: 5 - #previous_samples: samples.csv # optional - constants: - X1: 0.5 - parameters: - X2: - min: 0.2 - max: 0.8 - X3: - min: 0.2 - max: 0.8 - """ - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, RandomSampler)) - - samples = sampler.get_samples() - - self.assertEqual(len(samples), 5) - for sample in samples: - self.assertEqual(sample['X1'], 0.5) - self.assertTrue(sample['X2'] > 0.2) - self.assertTrue(sample['X3'] > 0.2) - self.assertTrue(sample['X2'] < 0.8) - self.assertTrue(sample['X3'] < 0.8) - - def test_error1(self): - """ - Given an invalid random specification - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - type: random - num_samples: 5 - #previous_samples: samples.csv # optional - constants: - X1: 20 - parameters: - X2: - min: foo - max: 10 - X3: - min: 5 - max: 10 - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "must have a numeric minimum" - in str(context.exception)) - - def test_error2(self): - """ - Given an invalid random specification - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - type: random - num_samples: 5 - #previous_samples: samples.csv # optional - constants: - X1: 20 - parameters: - X2: - min: 1 - max: bar - X3: - min: 5 - max: 10 - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "must have a numeric maximum" - in str(context.exception)) - - def test_error3(self): - """ - Given previous_samples - And I request a new sampler - Then I should get a SamplerException - """ - yaml_text = """ - type: random - num_samples: 5 - previous_samples: samples.csv - constants: - X1: 20 - parameters: - X2: - min: 1 - max: bar - X3: - min: 5 - max: 10 - """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "'previous_samples' is not yet supported" - in str(context.exception)) - - -class TestScisampleBestCandidate(unittest.TestCase): - """ - Scenario: normal and abnormal tests for BestCandidate - """ - def test_normal(self): - """ - Given a best_candidate specification - And I request a new sampler - Then I should get a BestCandidate - With appropriate values - """ - yaml_text = """ - type: best_candidate - num_samples: 5 - #previous_samples: samples.csv # optional - constants: - X1: 20 - parameters: - X2: - min: 5 - max: 10 - X3: - min: 5 - max: 10 - """ - if PANDAS_PLUS: - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, BestCandidateSampler)) - samples = sampler.get_samples() - - self.assertEqual(len(samples), 5) - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertTrue(sample['X2'] > 5) - self.assertTrue(sample['X3'] > 5) - self.assertTrue(sample['X2'] < 10) - self.assertTrue(sample['X3'] < 10) - else: - # test only works if pandas is installed - self.assertTrue(True) - - -class TestCsvSampler(unittest.TestCase): - """Unit test for testing the csv sampler.""" - CSV_SAMPLER = """ - sampler: - type: csv - csv_file: {path}/test.csv - row_headers: True - """ - - # Note: the csv reader does not ignore blank lines - CSV1 = """X1,20,20 - X2,5,10 - X3,5,10""" - - def setUp(self): - self.tmp_dir = tempfile.mkdtemp() - self.definitions = self.CSV_SAMPLER.format(path=self.tmp_dir) - self.csv_data = self.CSV1 - self.sampler_file = os.path.join(self.tmp_dir, "config.yaml") - self.csv_file = os.path.join(self.tmp_dir, "test.csv") - with open(self.sampler_file, 'w') as _file: - _file.write(self.definitions) - with open(self.csv_file, 'w') as _file: - _file.write(self.csv_data) - - self.sample_data = read_yaml(self.sampler_file) - - self.sampler = new_sampler(self.sample_data['sampler']) - - def tearDown(self): - shutil.rmtree(self.tmp_dir, ignore_errors=True) - - def test_setup(self): - self.assertTrue(os.path.isdir(self.tmp_dir)) - self.assertTrue(os.path.isfile(self.sampler_file)) - self.assertTrue(os.path.isfile(self.csv_file)) - - def test_dispatch(self): - self.assertTrue(isinstance(self.sampler, CsvSampler)) - - def test_samples(self): - samples = self.sampler.get_samples() - self.assertEqual(len(samples), 2) - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertEqual(samples[0]['X2'], 5) - self.assertEqual(samples[0]['X3'], 5) - self.assertEqual(samples[1]['X2'], 10) - self.assertEqual(samples[1]['X3'], 10) - -class TestCustomSampler(unittest.TestCase): - """Unit test for testing the custom sampler.""" - - CUSTOM_SAMPLER = """ - sampler: - type: custom - function: test_function - module: {path}/codepy_sampler_test.py - args: - num_samples: 2 - """ - - CUSTOM_FUNCTION = ( - """def test_function(num_samples): - return [{"X1": 20, "X2": 5, "X3": 5}, - {"X1": 20, "X2": 10, "X3": 10}][:num_samples] - """) - - def setUp(self): - print("CUSTOM_FUNCTION:\n" + self.CUSTOM_FUNCTION) - self.tmp_dir = tempfile.mkdtemp() - self.definitions = self.CUSTOM_SAMPLER.format(path=self.tmp_dir) - self.function_data = self.CUSTOM_FUNCTION - self.sampler_file = os.path.join(self.tmp_dir, "config.yaml") - self.function_file = os.path.join(self.tmp_dir, - "codepy_sampler_test.py") - with open(self.sampler_file, 'w') as _file: - _file.write(self.definitions) - with open(self.function_file, 'w') as _file: - _file.write(self.function_data) - - self.sample_data = read_yaml(self.sampler_file) - - self.sampler = new_sampler(self.sample_data['sampler']) - - def tearDown(self): - shutil.rmtree(self.tmp_dir, ignore_errors=True) - - def test_setup(self): - self.assertTrue(os.path.isdir(self.tmp_dir)) - self.assertTrue(os.path.isfile(self.sampler_file)) - self.assertTrue(os.path.isfile(self.function_file)) - - def test_dispatch(self): - self.assertTrue(isinstance(self.sampler, CustomSampler)) - - def test_samples(self): - samples = self.sampler.get_samples() - self.assertEqual(len(samples), 2) - - for sample in samples: - self.assertEqual(sample['X1'], 20) - self.assertEqual(samples[0]['X2'], 5) - self.assertEqual(samples[0]['X3'], 5) - self.assertEqual(samples[1]['X2'], 10) - self.assertEqual(samples[1]['X3'], 10) diff --git a/tests/test_samplers.py b/tests/test_samplers.py index 7df564b..e29e91b 100644 --- a/tests/test_samplers.py +++ b/tests/test_samplers.py @@ -17,9 +17,9 @@ import shutil import tempfile import unittest -from contextlib import suppress +import importlib +import pandas as pd -import pytest import yaml from scisample.best_candidate_sampler import BestCandidateSampler @@ -30,22 +30,21 @@ from scisample.custom_sampler import CustomSampler from scisample.csv_sampler import CsvSampler from scisample.samplers import new_sampler -from scisample.utils import SamplingError, read_yaml #, new_sampler_from_yaml +from scisample.utils import SamplingError, read_yaml -PANDAS_PLUS = False -with suppress(ModuleNotFoundError): - import pandas as pd - import numpy as np - import scipy.spatial as spatial - PANDAS_PLUS = True +PANDAS_PLUS = True +if (not importlib.util.find_spec("pandas") + or not importlib.util.find_spec("numpy") + or not importlib.util.find_spec("scipy.spatial")): + PANDAS_PLUS = False -# @TODO: improve coverage def new_sampler_from_yaml(yaml_text): """Returns sampler from yaml text""" return new_sampler( yaml.safe_load(yaml_text)) + class TestScisampleExceptions(unittest.TestCase): """ Scenario: Requesting samplers with invalid yaml input @@ -229,16 +228,17 @@ def test_normal(self): for i in range(2, 7): self.assertEqual(samples[0][f'X{i}'], 5) self.assertEqual(samples[1][f'X{i}'], 10) - sampler - self.assertEqual(samples, - [{'X1': 20, 'X2': 5, 'X3': 5, 'X4': 5, 'X5': 5, 'X6': 5}, + self.assertEqual( + samples, + [{'X1': 20, 'X2': 5, 'X3': 5, 'X4': 5, 'X5': 5, 'X6': 5}, {'X1': 20, 'X2': 10, 'X3': 10, 'X4': 10, 'X5': 10, 'X6': 10}]) - self.assertEqual(sampler.parameter_block, - {'X1': {'values': [20, 20], 'label': 'X1.%%'}, - 'X2': {'values': [5, 10], 'label': 'X2.%%'}, - 'X3': {'values': [5, 10], 'label': 'X3.%%'}, - 'X4': {'values': [5, 10], 'label': 'X4.%%'}, - 'X5': {'values': [5, 10], 'label': 'X5.%%'}, + self.assertEqual( + sampler.parameter_block, + {'X1': {'values': [20, 20], 'label': 'X1.%%'}, + 'X2': {'values': [5, 10], 'label': 'X2.%%'}, + 'X3': {'values': [5, 10], 'label': 'X3.%%'}, + 'X4': {'values': [5, 10], 'label': 'X4.%%'}, + 'X5': {'values': [5, 10], 'label': 'X5.%%'}, 'X6': {'values': [5, 10], 'label': 'X6.%%'}}) def test_error(self): @@ -331,12 +331,12 @@ def test_normal(self): self.assertEqual(len(samples), 2) for sample in samples: self.assertEqual(sample['X1'], 20) - self.assertEqual(samples[0]['X2'], '5') - self.assertEqual(samples[0]['X3'], '5') - self.assertEqual(samples[0]['X4'], '5') - self.assertEqual(samples[1]['X2'], '10') - self.assertEqual(samples[1]['X3'], '10') - self.assertEqual(samples[1]['X4'], '10') + self.assertEqual(samples[0]['X2'], 5) + self.assertEqual(samples[0]['X3'], 5) + self.assertEqual(samples[0]['X4'], 5) + self.assertEqual(samples[1]['X2'], 10) + self.assertEqual(samples[1]['X3'], 10) + self.assertEqual(samples[1]['X4'], 10) def test_comments(self): """ @@ -364,12 +364,12 @@ def test_comments(self): self.assertEqual(len(samples), 2) for sample in samples: self.assertEqual(sample['X1'], 20) - self.assertEqual(samples[0]['X2'], '5') - self.assertEqual(samples[0]['X3'], '5') - self.assertEqual(samples[0]['X4'], '5') - self.assertEqual(samples[1]['X2'], '10') - self.assertEqual(samples[1]['X3'], '10') - self.assertEqual(samples[1]['X4'], '10') + self.assertEqual(samples[0]['X2'], 5) + self.assertEqual(samples[0]['X3'], 5) + self.assertEqual(samples[0]['X4'], 5) + self.assertEqual(samples[1]['X2'], 10) + self.assertEqual(samples[1]['X3'], 10) + self.assertEqual(samples[1]['X4'], 10) def test_error(self): """ @@ -393,6 +393,7 @@ def test_error(self): "All rows must have the same number of values" in str(context.exception)) + class TestScisampleRandomSampler(unittest.TestCase): """ Scenario: normal and abnormal tests for RandomSampler @@ -432,6 +433,7 @@ def test_normal(self): self.assertTrue(sample['X4'] > 5) self.assertTrue(sample['X3'] < 10) self.assertTrue(sample['X4'] < 10) + def test_normal2(self): """ Given a random specification @@ -466,33 +468,46 @@ def test_normal2(self): self.assertTrue(sample['X2'] < 0.8) self.assertTrue(sample['X3'] < 0.8) - def test_error1(self): + def test_sphere1(self): """ - Given an invalid random specification + Given a random specification with a sphere constraint And I request a new sampler - Then I should get a SamplerException + Then I should get a RandomSampler + With appropriate values """ yaml_text = """ type: random num_samples: 5 + on_sphere: true #previous_samples: samples.csv # optional constants: - X1: 20 + X1: 0.5 parameters: X2: - min: foo - max: 10 + min: -0.5 + max: 0.5 X3: - min: 5 - max: 10 + min: -0.5 + max: 0.5 """ - with self.assertRaises(SamplingError) as context: - new_sampler_from_yaml(yaml_text) - self.assertTrue( - "must have a numeric minimum" - in str(context.exception)) + sampler = new_sampler_from_yaml(yaml_text) + self.assertTrue(isinstance(sampler, RandomSampler)) - def test_error2(self): + samples = sampler.get_samples() + + self.assertEqual(len(samples), 5) + for sample in samples: + self.assertEqual(sample['X1'], 0.5) + self.assertTrue(sample['X2'] > -0.5) + self.assertTrue(sample['X3'] > -0.5) + self.assertTrue(sample['X2'] < 0.5) + self.assertTrue(sample['X3'] < 0.5) + self.assertAlmostEqual( + sample['X2']**2 + sample['X3']**2, + 0.5**2, + places=6) + + def test_error1(self): """ Given an invalid random specification And I request a new sampler @@ -506,8 +521,8 @@ def test_error2(self): X1: 20 parameters: X2: - min: 1 - max: bar + min: foo + max: 10 X3: min: 5 max: 10 @@ -515,19 +530,19 @@ def test_error2(self): with self.assertRaises(SamplingError) as context: new_sampler_from_yaml(yaml_text) self.assertTrue( - "must have a numeric maximum" + "must have a numeric minimum" in str(context.exception)) - def test_error3(self): + def test_error2(self): """ - Given previous_samples + Given an invalid random specification And I request a new sampler Then I should get a SamplerException """ yaml_text = """ type: random num_samples: 5 - previous_samples: samples.csv + #previous_samples: samples.csv # optional constants: X1: 20 parameters: @@ -541,10 +556,9 @@ def test_error3(self): with self.assertRaises(SamplingError) as context: new_sampler_from_yaml(yaml_text) self.assertTrue( - "'previous_samples' is not yet supported" + "must have a numeric maximum" in str(context.exception)) - class TestScisampleBestCandidate(unittest.TestCase): """ Scenario: normal and abnormal tests for BestCandidate @@ -559,7 +573,6 @@ def test_normal(self): yaml_text = """ type: best_candidate num_samples: 5 - #previous_samples: samples.csv # optional constants: X1: 20 X2: foo @@ -575,7 +588,6 @@ def test_normal(self): sampler = new_sampler_from_yaml(yaml_text) self.assertTrue(isinstance(sampler, BestCandidateSampler)) samples = sampler.get_samples() - self.assertEqual(len(samples), 5) for sample in samples: self.assertEqual(sample['X1'], 20) @@ -584,9 +596,511 @@ def test_normal(self): self.assertTrue(sample['X4'] > 5) self.assertTrue(sample['X3'] < 10) self.assertTrue(sample['X4'] < 10) - else: - # test only works if pandas is installed - self.assertTrue(True) + + def test_error1(self): + """ + Given an invalid best_candidate specification + And I request a new sampler + Then I should get a SamplerException + """ + yaml_text = """ + type: best_candidate + num_samples: 5 + previous_samples: samples.csv # optional + # missing ["cost_variable", "downselect_ratio", "voxel_overlap"] + constants: + X1: 20 + parameters: + X2: + min: 5 + max: 10 + X3: + min: 5 + max: 10 + """ + with self.assertRaises(SamplingError) as context: + new_sampler_from_yaml(yaml_text) + self.assertTrue( + "sampling requires" + in str(context.exception)) + + def test_error2(self): + """ + Given an invalid best_candidate specification + And I request a new sampler + Then I should get a SamplerException + """ + yaml_text = """ + type: best_candidate + num_samples: 30 + previous_samples: samples.csv + cost_variable: cost + downselect_ratio: 1.2 + voxel_overlap: 1.0 # voxel just touches nearest neighbor + constants: + X1: 20 + parameters: + X2: + min: 5 + max: 10 + X3: + min: 5 + max: 10 + """ + with self.assertRaises(SamplingError) as context: + new_sampler_from_yaml(yaml_text) + self.assertTrue( + "The 'downselect_ratio' must be <= 1.0" + in str(context.exception)) + + def test_error3(self): + """ + Given an invalid best_candidate specification + And I request a new sampler + Then I should get a SamplerException + """ + yaml_text = """ + type: best_candidate + num_samples: 30 + previous_samples: samples.csv + cost_variable: cost + downselect_ratio: 0.3 + voxel_overlap: -2.3 + constants: + X1: 20 + parameters: + X2: + min: 5 + max: 10 + X3: + min: 5 + max: 10 + """ + with self.assertRaises(SamplingError) as context: + new_sampler_from_yaml(yaml_text) + self.assertTrue( + "The 'voxel_overlap' must be greater than 0.0" + in str(context.exception)) + + +class TestScisampleBestCandidateResample(unittest.TestCase): + """ + Scenario: resample tests for BestCandidate + """ + # @TODO: make examples to test check_validity function + RESAMPLE_SAMPLER = """ + sampler: + type: best_candidate + num_samples: 30 + previous_samples: {path}/samples.csv + cost_variable: cost + over_sample_rate: 2 + downselect_ratio: 0.1 + voxel_overlap: 1.0 # voxel just touches nearest neighbor + constants: + X4: 20 + X5: foo + parameters: + X1: + min: -2 + max: 2 + X2: + min: -1 + max: 3 + X3: + min: -1 + max: 1 + """ + RESAMPLE_SAMPLER_BAD_COST_VARIABLE = """ + sampler: + type: best_candidate + num_samples: 30 + previous_samples: {path}/samples.csv + cost_variable: foo + over_sample_rate: 2 + downselect_ratio: 0.1 + voxel_overlap: 1.0 # voxel just touches nearest neighbor + constants: + X4: 20 + X5: foo + parameters: + X1: + min: -2 + max: 2 + X2: + min: -1 + max: 3 + X3: + min: -1 + max: 1 + """ + # Note: the csv reader does not ignore blank lines + PREVIOUS_DATA = """,X1,X2,cost + 0,1.0381277436778031,-0.7096193757574083,319.4558018555205 + 1,-1.9927519079161806,2.9587244608100054,111.43892208454632 + 2,1.9460293475881927,2.9749499087596765,66.84241498888628 + 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296,-0.3718990324975322,0.28363704396673084,3.994134178075578 + 297,0.6738759740941052,1.7739288968969613,174.29885818482998 + 298,1.5703787722925715,-0.8384676490990457,1092.335119487834 + 299,-0.7163547336312304,1.873516575319285,188.00175808640213""" + + def setUp(self): + if not PANDAS_PLUS: + self.skipTest("Pandas not installed") + self.tmp_dir = tempfile.mkdtemp() + self.definitions = self.RESAMPLE_SAMPLER.format(path=self.tmp_dir) + self.csv_data = self.PREVIOUS_DATA + self.sampler_file = os.path.join(self.tmp_dir, "config.yaml") + self.csv_file = os.path.join(self.tmp_dir, "samples.csv") + with open(self.sampler_file, 'w', encoding='utf-8') as _file: + _file.write(self.definitions) + with open(self.csv_file, 'w', encoding='utf-8') as _file: + _file.write(self.csv_data) + self.previous_data = pd.read_csv(self.csv_file) + self.sample_data = read_yaml(self.sampler_file) + self.sampler = new_sampler(self.sample_data['sampler']) + + def tearDown(self): + shutil.rmtree(self.tmp_dir, ignore_errors=True) + + def test_setup(self): + """ test setup """ + self.assertTrue(os.path.isdir(self.tmp_dir)) + self.assertTrue(os.path.isfile(self.sampler_file)) + self.assertTrue(os.path.isfile(self.csv_file)) + + def test_dispatch(self): + """ test dispatch """ + self.assertTrue(isinstance(self.sampler, BestCandidateSampler)) + + @staticmethod + def rosenbrock(x, y): + """ rosenbrock function 2D """ + return (1 - x)**2 + 100*(y - x**2)**2 + + def test_samples(self): + """ test samples """ + print("start") + samples = self.sampler.get_samples() + df_samples = pd.DataFrame(samples) + df_previous = self.previous_data + df_samples['cost'] = df_samples.apply( + lambda row: self.rosenbrock(row['X1'], row['X2']), axis=1) + df_previous.to_csv(os.path.join( + "/Users/crkrenn/code/scisample/tests", + "previous.csv")) + df_samples.to_csv(os.path.join( + "/Users/crkrenn/code/scisample/tests", + "new.csv")) + max_cost_previous = df_previous['cost'].max() + avg_cost_previous = df_previous['cost'].mean() + max_cost_samples = df_samples['cost'].max() + avg_cost_samples = df_samples['cost'].mean() + self.assertTrue(len(samples) >= 30) + self.assertTrue(max_cost_samples < max_cost_previous) + self.assertTrue(avg_cost_samples < avg_cost_previous) + for sample in samples: + self.assertTrue(sample['X1'] >= -2) + self.assertTrue(sample['X1'] <= 2) + self.assertTrue(sample['X2'] >= -1) + self.assertTrue(sample['X2'] <= 3) + self.assertTrue(sample['X3'] >= -1) + self.assertTrue(sample['X3'] <= 1) + self.assertEqual(sample['X4'], 20) + self.assertEqual(sample['X5'], "foo") class TestCsvRowSampler(unittest.TestCase): """Unit test for testing the csv sampler.""" @@ -608,9 +1122,9 @@ def setUp(self): self.csv_data = self.CSV1 self.sampler_file = os.path.join(self.tmp_dir, "config.yaml") self.csv_file = os.path.join(self.tmp_dir, "test.csv") - with open(self.sampler_file, 'w') as _file: + with open(self.sampler_file, 'w', encoding='utf-8') as _file: _file.write(self.definitions) - with open(self.csv_file, 'w') as _file: + with open(self.csv_file, 'w', encoding='utf-8') as _file: _file.write(self.csv_data) self.sample_data = read_yaml(self.sampler_file) @@ -621,11 +1135,13 @@ def tearDown(self): shutil.rmtree(self.tmp_dir, ignore_errors=True) def test_setup(self): + """ test setup""" self.assertTrue(os.path.isdir(self.tmp_dir)) self.assertTrue(os.path.isfile(self.sampler_file)) self.assertTrue(os.path.isfile(self.csv_file)) def test_dispatch(self): + """ test dispatch""" self.assertTrue(isinstance(self.sampler, CsvSampler)) def test_samples(self): @@ -638,6 +1154,7 @@ def test_samples(self): self.assertEqual(samples[1]['X2'], 10) self.assertEqual(samples[1]['X3'], 10) + class TestCsvColumnSampler(unittest.TestCase): """Unit test for testing the csv sampler.""" CSV_SAMPLER = """ @@ -651,16 +1168,16 @@ class TestCsvColumnSampler(unittest.TestCase): CSV1 = """X1,X2,X3 20,5,5 20,10,10""" - + def setUp(self): self.tmp_dir = tempfile.mkdtemp() self.definitions = self.CSV_SAMPLER.format(path=self.tmp_dir) self.csv_data = self.CSV1 self.sampler_file = os.path.join(self.tmp_dir, "config.yaml") self.csv_file = os.path.join(self.tmp_dir, "test.csv") - with open(self.sampler_file, 'w') as _file: + with open(self.sampler_file, 'w', encoding='utf-8') as _file: _file.write(self.definitions) - with open(self.csv_file, 'w') as _file: + with open(self.csv_file, 'w', encoding='utf-8') as _file: _file.write(self.csv_data) self.sample_data = read_yaml(self.sampler_file) @@ -671,14 +1188,17 @@ def tearDown(self): shutil.rmtree(self.tmp_dir, ignore_errors=True) def test_setup(self): + """ test setup """ self.assertTrue(os.path.isdir(self.tmp_dir)) self.assertTrue(os.path.isfile(self.sampler_file)) self.assertTrue(os.path.isfile(self.csv_file)) def test_dispatch(self): + """ test dispatch """ self.assertTrue(isinstance(self.sampler, CsvSampler)) def test_samples(self): + """ test samples """ samples = self.sampler.get_samples() self.assertEqual(len(samples), 2) for sample in samples: @@ -687,7 +1207,8 @@ def test_samples(self): self.assertEqual(samples[0]['X3'], 5) self.assertEqual(samples[1]['X2'], 10) self.assertEqual(samples[1]['X3'], 10) - + + class TestCustomSampler(unittest.TestCase): """Unit test for testing the custom sampler.""" @@ -714,9 +1235,9 @@ def setUp(self): self.sampler_file = os.path.join(self.tmp_dir, "config.yaml") self.function_file = os.path.join(self.tmp_dir, "codepy_sampler_test.py") - with open(self.sampler_file, 'w') as _file: + with open(self.sampler_file, 'w', encoding='utf-8') as _file: _file.write(self.definitions) - with open(self.function_file, 'w') as _file: + with open(self.function_file, 'w', encoding='utf-8') as _file: _file.write(self.function_data) self.sample_data = read_yaml(self.sampler_file) @@ -727,14 +1248,17 @@ def tearDown(self): shutil.rmtree(self.tmp_dir, ignore_errors=True) def test_setup(self): + """ test setup """ self.assertTrue(os.path.isdir(self.tmp_dir)) self.assertTrue(os.path.isfile(self.sampler_file)) self.assertTrue(os.path.isfile(self.function_file)) def test_dispatch(self): + """ test dispatch """ self.assertTrue(isinstance(self.sampler, CustomSampler)) def test_samples(self): + """ test samples """ samples = self.sampler.get_samples() self.assertEqual(len(samples), 2) diff --git a/tests/test_uqpipeline_samplers.py b/tests/test_uqpipeline_samplers.py index fad2748..bcf5951 100644 --- a/tests/test_uqpipeline_samplers.py +++ b/tests/test_uqpipeline_samplers.py @@ -6,100 +6,97 @@ # @TODO: keep adding more samplers -import os -import sys -# import shutil -# import tempfile import unittest -from contextlib import suppress import pytest import yaml -from scisample.base_sampler import BaseSampler -from scisample.utils import log_and_raise_exception from scisample.uqpipeline_sampler import UQPipelineSampler -from scisample.samplers import new_sampler +from scisample.samplers import new_sampler + def new_sampler_from_yaml(yaml_text): """Returns sampler from yaml text""" return new_sampler( yaml.safe_load(yaml_text)) -@pytest.mark.skipif(not UQPipelineSampler.UQPIPELINE_SAMPLE, reason="uqpipeline was not imported") + +@pytest.mark.skipif( + not UQPipelineSampler.UQPIPELINE_SAMPLE, + reason="uqpipeline was not imported") class TestScisampleUQPipeline(unittest.TestCase): """ Scenario: normal and abnormal tests for ListSampler """ - def test_class_cartesian_cross(self): - """ - Given a cartesian_cross specification - And I request a new sampler with the uqpipeline class interface - Then I should get a uqpipeline sampler - With appropriate values - """ - yaml_text = """ - type: uqpipeline - uq_samples: my_samples - uq_code: | - my_samples = composite_samples.Samples() - my_samples.set_continuous_variable('X1', -1, 0, 1) - my_samples.set_discrete_variable('type', ['foo', 'bar'], 'foo') - my_samples.generate_samples( - ['X1', 'type'], - sampler.CartesianCrossSampler(), - num_divisions=[3,2]) - """ - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, UQPipelineSampler)) - - samples = sampler.get_samples() - - self.assertEqual(len(samples), 6) - - self.assertEqual(samples, - [{'X1': -1.0, 'type': 'foo'}, - {'X1': -1.0, 'type': 'bar'}, - {'X1': 0.0, 'type': 'foo'}, - {'X1': 0.0, 'type': 'bar'}, - {'X1': 1.0, 'type': 'foo'}, - {'X1': 1.0, 'type': 'bar'}]) - - - def test_method_cartesian_cross(self): - """ - Given a cartesian_cross specification - And I request a new sampler with the uqpipeline method interface - Then I should get a uqpipeline sampler - With appropriate values - """ - yaml_text = """ - type: uqpipeline - uq_points: points - uq_variables: ['X1', 'type'] - uq_code: | - points = sampler.CartesianCrossSampler.sample_points( - num_divisions=[3,2], - box=[[-1,1],[]], - values=[[],['foo', 'bar']]) - """ - - sampler = new_sampler_from_yaml(yaml_text) - self.assertTrue(isinstance(sampler, UQPipelineSampler)) - - samples = sampler.get_samples() - - self.assertEqual(len(samples), 6) - - self.assertEqual(samples, - [{'X1': -1.0, 'type': 'foo'}, - {'X1': -1.0, 'type': 'bar'}, - {'X1': 0.0, 'type': 'foo'}, - {'X1': 0.0, 'type': 'bar'}, - {'X1': 1.0, 'type': 'foo'}, - {'X1': 1.0, 'type': 'bar'}]) + # def test_class_cartesian_cross(self): + # """ + # Given a cartesian_cross specification + # And I request a new sampler with the uqpipeline class interface + # Then I should get a uqpipeline sampler + # With appropriate values + # """ + # yaml_text = """ + # type: uqpipeline + # uq_samples: my_samples + # uq_code: | + # my_samples = composite_samples.Samples() + # my_samples.set_continuous_variable('X1', -1, 0, 1) + # my_samples.set_discrete_variable('type', ['foo', 'bar'], 'foo') + # my_samples.generate_samples( + # ['X1', 'type'], + # sampler.CartesianCrossSampler(), + # num_divisions=[3,2]) + # """ + # sampler = new_sampler_from_yaml(yaml_text) + # self.assertTrue(isinstance(sampler, UQPipelineSampler)) + + # samples = sampler.get_samples() + + # self.assertEqual(len(samples), 6) + + # self.assertEqual( + # samples, + # [{'X1': -1.0, 'type': 'foo'}, + # {'X1': -1.0, 'type': 'bar'}, + # {'X1': 0.0, 'type': 'foo'}, + # {'X1': 0.0, 'type': 'bar'}, + # {'X1': 1.0, 'type': 'foo'}, + # {'X1': 1.0, 'type': 'bar'}]) + + # def test_method_cartesian_cross(self): + # """ + # Given a cartesian_cross specification + # And I request a new sampler with the uqpipeline method interface + # Then I should get a uqpipeline sampler + # With appropriate values + # """ + # yaml_text = """ + # type: uqpipeline + # uq_points: points + # uq_variables: ['X1', 'type'] + # uq_code: | + # points = sampler.CartesianCrossSampler.sample_points( + # num_divisions=[3,2], + # box=[[-1,1],[]], + # values=[[],['foo', 'bar']]) + # """ + + # sampler = new_sampler_from_yaml(yaml_text) + # self.assertTrue(isinstance(sampler, UQPipelineSampler)) + + # samples = sampler.get_samples() + + # self.assertEqual(len(samples), 6) + + # self.assertEqual(samples, + # [{'X1': -1.0, 'type': 'foo'}, + # {'X1': -1.0, 'type': 'bar'}, + # {'X1': 0.0, 'type': 'foo'}, + # {'X1': 0.0, 'type': 'bar'}, + # {'X1': 1.0, 'type': 'foo'}, + # {'X1': 1.0, 'type': 'bar'}]) def make_samples_test_results(self, method_call, expected_results): """ @@ -114,12 +111,12 @@ def make_samples_test_results(self, method_call, expected_results): uq_variables: ['X1', 'X2'] uq_code: | points = {method_call} - """ + """ sampler = new_sampler_from_yaml(yaml_text) - print(f"method_call: {method_call}") - print(f"expected_results: {expected_results}") + print(f"method_call: {method_call}") + print(f"expected_results: {expected_results}") samples = sampler.get_samples() - print(f"samples: {samples}") + print(f"samples: {samples}") self.assertTrue(isinstance(sampler, UQPipelineSampler)) self.assertEqual(len(samples), len(expected_results)) @@ -134,57 +131,63 @@ def test_methods_uq_pipeline(self): """ methods_and_results = [ - {'method_call': ("sampler.LatinHyperCubeSampler.sample_points(" - " num_points=4, box=[[0, 1], [0, 1]], seed=7)"), - 'expected_results': [{'X1': 0.5797430564433508, 'X2': 0.018012783339940386}, - {'X1': 0.4945557242696456, 'X2': 0.3171097450254678}, - {'X1': 0.11389622833205296, 'X2': 0.62497062520639}, - {'X1': 0.8270031912969349, 'X2': 0.9198074990302352}]}, + {'method_call': ( + "sampler.LatinHyperCubeSampler.sample_points(" + " num_points=4, box=[[0, 1], [0, 1]], seed=7)"), + 'expected_results': [ + {'X1': 0.5797430564433508, 'X2': 0.018012783339940386}, + {'X1': 0.4945557242696456, 'X2': 0.3171097450254678}, + {'X1': 0.11389622833205296, 'X2': 0.62497062520639}, + {'X1': 0.8270031912969349, 'X2': 0.9198074990302352}]}, {'method_call': ("sampler.MonteCarloSampler.sample_points(" " num_points=6, box=[[-1,1],[0,2]], seed=42)"), - 'expected_results': [{'X1': -0.250919762305275, 'X2': 0.11616722433639892}, - {'X1': 0.9014286128198323, 'X2': 1.7323522915498704}, - {'X1': 0.4639878836228102, 'X2': 1.2022300234864176}, - {'X1': 0.1973169683940732, 'X2': 1.416145155592091}, - {'X1': -0.687962719115127, 'X2': 0.041168988591604894}, - {'X1': -0.6880109593275947, 'X2': 1.9398197043239886}]}, + 'expected_results': [ + {'X1': -0.250919762305275, 'X2': 0.11616722433639892}, + {'X1': 0.9014286128198323, 'X2': 1.7323522915498704}, + {'X1': 0.4639878836228102, 'X2': 1.2022300234864176}, + {'X1': 0.1973169683940732, 'X2': 1.416145155592091}, + {'X1': -0.687962719115127, 'X2': 0.041168988591604894}, + {'X1': -0.6880109593275947, 'X2': 1.9398197043239886}]}, {'method_call': ("sampler.UniformSampler.sample_points(" " num_points=5, box=[[-1,1],[0,2]])"), - 'expected_results': [{'X1': -1.0, 'X2': 0.0}, - {'X1': -0.5, 'X2': 0.5}, - {'X1': 0.0, 'X2': 1.0}, - {'X1': 0.5, 'X2': 1.5}, - {'X1': 1.0, 'X2': 2.0}]}, - {'method_call': ("sampler.QuasiRandomNumberSampler.sample_points(" - " num_points=4, box=[[-1,1],[0,2]], technique='sobol')"), - 'expected_results': [{'X1': 0.0, 'X2': 1.0}, - {'X1': 0.5, 'X2': 0.5}, - {'X1': -0.5, 'X2': 1.5}, - {'X1': -0.25, 'X2': 0.75}]}, + 'expected_results': [ + {'X1': -1.0, 'X2': 0.0}, + {'X1': -0.5, 'X2': 0.5}, + {'X1': 0.0, 'X2': 1.0}, + {'X1': 0.5, 'X2': 1.5}, + {'X1': 1.0, 'X2': 2.0}]}, + {'method_call': ( + "sampler.QuasiRandomNumberSampler.sample_points(" + " num_points=4, box=[[-1,1],[0,2]], technique='sobol')"), + 'expected_results': [ + {'X1': 0.0, 'X2': 1.0}, + {'X1': 0.5, 'X2': 0.5}, + {'X1': -0.5, 'X2': 1.5}, + {'X1': -0.25, 'X2': 0.75}]}, {'method_call': ("sampler.CenteredSampler.sample_points(" - " num_divisions=3, box=[[-1,1],[0,2]]," + " num_divisions=3, box=[[-1,1],[0,2]]," " dim_indices=[0,1], default=[0.5,0.5])"), - 'expected_results': [{'X1': -1.0, 'X2': 0.5}, - {'X1': 0.0, 'X2': 0.5}, - {'X1': 1.0, 'X2': 0.5}, - {'X1': 0.5, 'X2': 0.0}, - {'X1': 0.5, 'X2': 1.0}, + 'expected_results': [ + {'X1': -1.0, 'X2': 0.5}, + {'X1': 0.0, 'X2': 0.5}, + {'X1': 1.0, 'X2': 0.5}, + {'X1': 0.5, 'X2': 0.0}, + {'X1': 0.5, 'X2': 1.0}, {'X1': 0.5, 'X2': 2.0}]}, {'method_call': ("sampler.OneAtATimeSampler.sample_points(" " box=[[-1,1],[0,2]], default=[.5,.5], " - " do_oat=True, use_high=True, use_low=True," + " do_oat=True, use_high=True, use_low=True," " use_default=True)"), - 'expected_results': [{'X1': -1.0, 'X2': 0.0}, - {'X1': 1.0, 'X2': 2.0}, - {'X1': 0.5, 'X2': 0.5}, - {'X1': -1.0, 'X2': 0.5}, - {'X1': 1.0, 'X2': 0.5}, - {'X1': 0.5, 'X2': 0.0}, + 'expected_results': [ + {'X1': -1.0, 'X2': 0.0}, + {'X1': 1.0, 'X2': 2.0}, + {'X1': 0.5, 'X2': 0.5}, + {'X1': -1.0, 'X2': 0.5}, + {'X1': 1.0, 'X2': 0.5}, + {'X1': 0.5, 'X2': 0.0}, {'X1': 0.5, 'X2': 2.0}]} ] for method_and_result in methods_and_results: self.make_samples_test_results( - method_and_result['method_call'], + method_and_result['method_call'], method_and_result['expected_results']) - - diff --git a/tests/test_utils.py b/tests/test_utils.py index 1452f20..ae7bacf 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -2,11 +2,14 @@ Tests for utility functions. """ -from scisample.utils import parse_parameters, parameter_list - +from scisample.utils import ( + parse_parameters, parameter_list, manhattan_distance) +import numpy as np +import pandas as pd mylist = [1.0, 2.0, 3.0, 4.0, 5.0] + def test_parameter_list_step(): """ When I request a parameter list using steps, @@ -44,7 +47,8 @@ def test_dict_num_points(): Given a dict containing min, max, and num_points, parse_parameters should return the correct list. """ - assert parse_parameters({'min': 1.0, 'max': 5.0, 'num_points': 5}) == mylist + assert ( + parse_parameters({'min': 1.0, 'max': 5.0, 'num_points': 5}) == mylist) def test_str_range(): @@ -61,3 +65,37 @@ def test_str_by(): parse_parameters should return the correct list. """ assert parse_parameters("1.0 to 5.0 by 1.0") == mylist + + +def test_manhattan_distance(): + """ + Given two points, + manhattan_distance should return the correct distance. + """ + assert manhattan_distance((0, 0), (1, 1)) == 2 + assert manhattan_distance((0, 0), (1, 2)) == 3 + assert manhattan_distance((0, 0), (2, 1)) == 3 + assert manhattan_distance((0, 0), (2, 2)) == 4 + assert manhattan_distance((0, 0), (3, 3)) == 6 + + point1 = { + 'X': 1.2276834976629671, + 'Y': 1.5256709542398117, + 'Unnamed: 0.3': 127.0, + 'Z': 0.0859323834696076, + 'Unnamed: 0': np.nan, + 'Unnamed: 0.1': np.nan, + 'Unnamed: 0.2': np.nan + } + point2 = { + 'X': 2.2276834976629671, + 'Y': 1.5256709542398117, + 'Unnamed: 0.3': 127.0, + 'Z': 0.0859323834696076, + 'Unnamed: 0': np.nan, + 'Unnamed: 0.1': np.nan, + 'Unnamed: 0.2': np.nan + } + df = pd.DataFrame([point1, point2]) + assert manhattan_distance(df.iloc[0], df.iloc[1]) == 1.0 +