Pypi package for green-grids

.github/codecov.yml

@@ -1,2 +1,4 @@
 ignore:
-  - "test/*"
+  - "test/*"
+  - "python/**/tests/**"
+  - "python/generate.py"

.github/workflows/build_wheels.yaml

@@ -0,0 +1,56 @@
+name: Build and Publish
+
+on:
+  push:
+    branches:
+      - main
+      - pypi
+    tags:
+      - 'v*'
+  pull_request:
+  workflow_dispatch:
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  cancel-in-progress: true
+
+jobs:
+  build_sdist:
+    name: Build source distribution
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: '3.x'
+
+      - name: Build distributions
+        run: pipx run build
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: sdist
+          path: dist/*
+          if-no-files-found: error
+
+  upload_pypi:
+    needs: [build_sdist]
+    runs-on: ubuntu-latest
+    environment: release
+    permissions:
+      id-token: write
+      contents: read
+    if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v') || github.event_name == 'release'
+    steps:
+      - uses: actions/download-artifact@v4
+        with:
+          pattern: sdist
+          path: dist
+
+      - name: Publish to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          print-hash: true

.github/workflows/python_app.yaml

@@ -0,0 +1,48 @@
+# This workflow will install Python dependencies, run tests and lint with a single version of Python
+# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
+
+name: Python application
+
+on:
+  workflow_dispatch:
+  push:
+    branches: [ "main" ]
+  pull_request:
+    branches: [ "main" ]
+
+permissions:
+  contents: read
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python 3.12
+      uses: actions/setup-python@v4
+      with:
+        python-version: "3.12"
+    - name: Install dependencies
+      run: |
+        sudo apt-get update
+        sudo apt-get install lcov libhdf5-dev
+        python -m pip install --upgrade pip
+        pip install flake8 pytest coverage pytest-cov
+        pip install -r python/requirements.txt
+    - name: Lint with flake8
+      run: |
+        cd python
+        # stop the build if there are Python syntax errors or undefined names
+        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
+        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+    - name: Install package
+      run: pip install .
+    - name: Test with pytest
+      run: pytest --cov python/
+    - name: Upload coverage to Codecov
+      uses: codecov/codecov-action@v3
+      env:
+        CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

.gitignore

@@ -11,3 +11,32 @@ install_manifest.txt
 compile_commands.json
 CTestTestfile.cmake
 _deps
+
+# Python related gitignore
+__pycache__/
+*.pyc
+*.pyo
+*.pyd
+*.egg-info/
+dist/
+build/
+.eggs/
+*.egg
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+.ipynb_checkpoints
+.pytest_cache/
+.tox/
+.coverage
+htmlcov/
+.nox/
+.pyre/
+.mypy_cache/
+.dmypy.json
+.pytype/
+.pyright/

README.md

@@ -41,15 +41,35 @@
 ## Dependencies
 
 - Python:
-    - Hiroshi's `sparse_ir`
-    - `numpy`, `scipy`, `h5py`, `mpmath`, ...
+    - [`sparse-ir`](https://github.com/SpM-lab/sparse-ir)
+    - `numpy`, `scipy`, `h5py`, and `mpmath`.
 - C++:
     - Green/h5pp: for compatibility with h5py
     - Green/ndarrays: for compatibility with numpy.ndarray
-    - Green/params: for comandline parameters
+    - Green/params: for command-line parameters
+    - CMake: Version 3.27 or later
 
+## Installation
 
+C++ installation uses CMake in a straightforward manner:
+```bash
+mkdir build && cd build
+cmake .. -DCMAKE_INSTALL_PREFIX=.
+make -j 4
+make install
+make test  # Test the code
+```
 
+The Python package for `green-grids` can be installed using PyPI:
+```bash
+pip install green-grids
+```
+or simply by building from source as:
+```bash
+git clone https://github.com/Green-Phys/green-grids
+cd green-grids
+pip install .
+```
 
 # Acknowledgements
 

c++/green/grids/common_defs.h

@@ -8,12 +8,17 @@
 #include <green/ndarray/ndarray.h>
 #include <green/ndarray/ndarray_math.h>
 #include <green/params/params.h>
+#include "except.h"
 
 #include <Eigen/Dense>
+#include <cstdio>
 
 using namespace std::string_literals;
 
 namespace green::grids {
+  // VERSION INFO
+  inline const std::string GRIDS_MIN_VERSION = "0.2.4";
+
   // NDArray types
   template <size_t D>
   using itensor = green::ndarray::ndarray<int, D>;
@@ -48,5 +53,40 @@ namespace green::grids {
   }
 
   std::string grid_path(const std::string& path);
+
+  /**
+   * @brief Check whether a version string satisfies the minimum required GRIDS version.
+   *
+   * Compares the given version string against the library's minimum supported
+   * GRIDS version specified by `GRIDS_MIN_VERSION`.
+   *
+   * @param v Version string to check (e.g. "0.2.4").
+   * @return true if v is greater than or equal to GRIDS_MIN_VERSION.
+   * @return false if v is less than GRIDS_MIN_VERSION.
+   * @throws outdated_grids_file_error if the format of v or GRIDS_MIN_VERSION is incorrect.
+   */
+  inline bool CheckVersion(const std::string& v) {
+    int major_Vin = 0, minor_Vin = 0, patch_Vin = 0;
+    int major_Vref = 0, minor_Vref = 0, patch_Vref = 0;
+
+    char suffixV[32] = "";
+    char suffixM[32] = "";
+
+    int parsed_in = std::sscanf(v.c_str(), "%d.%d.%d%30s", &major_Vin, &minor_Vin, &patch_Vin, suffixV);
+    int parsed_ref = std::sscanf(GRIDS_MIN_VERSION.c_str(), "%d.%d.%d%30s", &major_Vref, &minor_Vref, &patch_Vref, suffixM);
+
+    if (parsed_in < 3 || parsed_ref < 3) {
+      throw outdated_grids_file_error("Version string format is incorrect. Expected format: major.minor.patch[suffix]");
+    }
+
+    if (major_Vin != major_Vref) return major_Vin > major_Vref;
+    if (minor_Vin != minor_Vref) return minor_Vin > minor_Vref;
+    if (patch_Vin != patch_Vref) return patch_Vin > patch_Vref;
+
+    // If numeric parts in version are all equal, do not worry about suffix
+    // e.g., 0.2.4b10 has same integral format as 0.2.4
+    return true;
+  }
+
 }  // namespace green::grids
 #endif  // GRIDS_COMMON_DEFS_H

c++/green/grids/except.h

@@ -16,6 +16,11 @@ namespace green::grids {
   public:
     explicit grids_file_not_found_error(const std::string& string) : runtime_error(string) {}
   };
+
+  class outdated_grids_file_error : public std::runtime_error {
+  public:
+    explicit outdated_grids_file_error(const std::string& string) : runtime_error(string) {}
+  };
 }  // namespace green::grids
 
 #endif  // GRIDS_EXCEPT_H

c++/green/grids/transformer_t.h

@@ -52,8 +52,25 @@ namespace green::grids {
 
     sparse_data _sd;
 
+    // Version Info
+    std::string _version = "";
+
   public:
-                                transformer_t(const green::params::params& p) : _sd(p) { read_trans(p["grid_file"]); }
+    transformer_t(const green::params::params& p) : _sd(p) { read_trans(p["grid_file"]); }
+
+    /**
+     * @brief Set the version string
+     * 
+     * @param v - std::string
+     */
+    void set_version(const std::string& v) { _version = v; }
+
+    /**
+     * @brief Get the version string
+     * 
+     * @param v - std::string
+     */
+    const std::string& get_version() const { return _version; }
 
     /**
      * @param n   - [INPUT] Matsubara frequency number, omega(n) = iw_n

c++/transformer.cpp

@@ -46,6 +46,19 @@ namespace green::grids {
 
   void transformer_t::read_trans(const std::string& path) {
     green::h5pp::archive tnl_file(grid_path(path));
+
+    // Read version info
+    if (tnl_file.has_attribute("__grids_version__")) {
+      std::string v_str = tnl_file.get_attribute<std::string>("__grids_version__");
+      set_version(v_str);
+      if (!CheckVersion(v_str)) {
+        throw outdated_grids_file_error("The grids file version " + v_str +
+                                        " is outdated. Minimum required version is " + GRIDS_MIN_VERSION + ".");
+      }
+    } else {
+      set_version(GRIDS_MIN_VERSION);
+    }
+
     read_trans_statistics(tnl_file, 1, _Tnc, _Tcn, _Ttc, _Tct);
     read_trans_statistics(tnl_file, 0, _Tnc_B, _Tcn_B, _Ttc_B, _Tct_B);
 

pyproject.toml

@@ -0,0 +1,90 @@
+[build-system]
+requires = ["setuptools>=64", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "green-grids"
+dynamic = ["version"]
+description = "Sparse-grid tools for Green's function methods in physics"
+readme = "README.md"
+requires-python = ">=3.9"
+license = { text = "MIT" }           # or your license
+authors = [
+  { name = "Sergei Iskakov", email = "siskakov@umich.edu" }
+]
+maintainers = [
+  { name = "Gaurav Harsha", email = "gharsha@umich.edu" },
+  { name = "Sergei Iskakov", email = "siskakov@umich.edu" }
+]
+keywords = [
+  "physics",
+  "greens-functions",
+  "sparse-grids",
+  "numerical-methods",
+  "many-body",
+  "scientific-computing"
+]
+classifiers = [
+  "Development Status :: 4 - Beta",
+  "Intended Audience :: Science/Research",
+  "Topic :: Scientific/Engineering :: Physics",
+  "License :: OSI Approved :: MIT License",
+  "Programming Language :: Python :: 3",
+  "Programming Language :: Python :: 3.9",
+  "Programming Language :: Python :: 3.10",
+  "Programming Language :: Python :: 3.11",
+  "Programming Language :: Python :: 3.12",
+  "Operating System :: POSIX",
+  "Operating System :: Unix",
+  "Operating System :: MacOS",
+]
+dependencies = [
+  "numpy>=1.19.0",
+  "scipy>=1.5.0",
+  "h5py>=3.0.0",
+  "mpmath>=1.0.0",
+  "sparse-ir>=1.0.0,<2.0.0",
+  "xprec>=1.3.0"
+]
+
+[project.urls]
+Homepage = "https://green-phys.org"
+Repository = "https://github.com/green-phys/green-grids"
+Issues = "https://github.com/green-phys/green-grids/issues"
+Documentation = "https://github.com/green-phys/green-grids#readme"
+
+# -------------------------
+# setuptools configuration
+# -------------------------
+
+[tool.setuptools]
+package-dir = {"" = "python"}
+
+[tool.setuptools.packages.find]
+where = ["python"]
+include = ["green_grids", "green_grids.*"]
+
+[tool.setuptools.dynamic]
+version = {attr = "green_grids.version.__version__"}
+
+# -------------------------
+# Optional dev tooling
+# -------------------------
+
+[project.optional-dependencies]
+tests = ["coverage>=5.0.3", "pytest", "pytest-benchmark[histogram]>=3.2.1"]
+
+# -------------------------
+# Coverage configuration
+# -------------------------
+[tool.coverage.run]
+branch = true
+source = ["python/green_grids"]
+
+# -------------------------
+# Pytest configuration
+# -------------------------
+[tool.pytest.ini_options]
+markers = [
+    "slow: mark a test that takes a long time to run.",
+]