MAINT: Add simple CI pipeline to check if TDEP builds and runs

.github/important_settings.fastcompile

@@ -0,0 +1 @@
+OPTIMIZATION_LEVEL="-O0"

.github/important_settings.generic

@@ -0,0 +1,51 @@
+#!/bin/bash
+# A central place to put all the important paths. You probably have to modify this to make things work.
+
+# the fortran compiler
+FORTRAN_COMPILER="mpifort"
+# required compiler flags
+FCFLAGS="-ffree-line-length-none -std=gnu -cpp -fallow-argument-mismatch"
+# extra flags, for debugging and such
+FCFLAGS_EXTRA=""
+
+# optimization stuff. Go all in, sometimes
+OPTIMIZATION_LEVEL="-O3"
+OPTIMIZATION_SENSITIVE="-O0"
+
+# the flag that sets the default real to a double.
+DOUBLE_FLAG=  # "-fdefault-real-8"
+# The flag that tells the compiler where to put .o and .mod files.
+MODULE_FLAG="-J"
+
+# These are the BLAS/LAPACK libraries. On OSX with gfortran, use the built-in 'framework accelerate'
+
+# -> exported outside
+# PATH_LIB="/usr/lib/x86_64-linux-gnu"
+PATH_INC="/usr/include"
+PATH_TO_BLASLAPACK_LIB="-L/$PATH_LIB"
+PATH_TO_BLASLAPACK_INC="-I/$PATH_INC"
+BLASLAPACK_LIBS="-lblas -llapack -lscalapack-openmpi"
+
+# I use fftw for Fourier transforms.
+PATH_TO_FFTW_LIB="-L/$PATH_LIB"
+PATH_TO_FFTW_INC="-I/$PATH_INC"
+FFTW_LIBS="-lfftw3"
+
+# I also use HDF5 every now and then
+PATH_TO_HDF5_LIB="-L/$PATH_LIB/hdf5/openmpi/"
+PATH_TO_HDF5_INC="-I/$PATH_INC/hdf5/openmpi/"
+HDF5_LIBS="-lhdf5 -lhdf5_fortran"
+
+USECGAL=no
+
+# some less important things
+# the header to put in python scripts.
+PYTHONHEADER="#!/usr/bin/env python"
+
+# Which gnuplot terminal to use by default.
+# Choices: aqua, qt, wxt
+GNUPLOTTERMINAL="qt"
+
+# Precompiler flags. Selecting default gnuplot terminal, and make the progressbars work.
+PRECOMPILER_FLAGS="-DGP${GNUPLOTTERMINAL} -Dclusterprogressbar"
+

.github/important_settings.x86_64

@@ -0,0 +1,54 @@
+#!/bin/bash
+# A central place to put all the important paths. You probably have to modify this to make things work.
+
+# the fortran compiler
+FORTRAN_COMPILER="mpifort"
+# required compiler flags
+FCFLAGS="-ffree-line-length-none -std=gnu -cpp -fallow-argument-mismatch"
+# extra flags, for debugging and such
+FCFLAGS_EXTRA=""
+
+# optimization stuff. Go all in, sometimes
+OPTIMIZATION_LEVEL="-O3"
+OPTIMIZATION_SENSITIVE="-O0"
+
+# the flag that sets the default real to a double.
+DOUBLE_FLAG=  # "-fdefault-real-8"
+# The flag that tells the compiler where to put .o and .mod files.
+MODULE_FLAG="-J"
+
+# These are the BLAS/LAPACK libraries. On OSX with gfortran, use the built-in 'framework accelerate'
+PATH_LIB="/usr/lib/x86_64-linux-gnu"
+PATH_INC="/usr/include"
+PATH_TO_BLASLAPACK_LIB="-L/$PATH_LIB"
+PATH_TO_BLASLAPACK_INC="-I/$PATH_INC"
+BLASLAPACK_LIBS="-lblas -llapack -lscalapack-openmpi"
+
+# I use fftw for Fourier transforms.
+PATH_TO_FFTW_LIB="-L/$PATH_LIB"
+PATH_TO_FFTW_INC="-I/$PATH_INC"
+FFTW_LIBS="-lfftw3"
+
+# we use mpifort so not needed
+# PATH_TO_MPI_LIB="-L/usr/lib/x86_64-linux-gnu"
+# PATH_TO_MPI_INC="-I/$PATH_INC"
+# MPI_LIBS="-lmpi_mpifh -lmpi"
+
+# I also use HDF5 every now and then
+PATH_TO_HDF5_LIB="-L/usr/lib/x86_64-linux-gnu/hdf5/openmpi/"
+PATH_TO_HDF5_INC="-I/usr/include/hdf5/openmpi/"
+HDF5_LIBS="-lhdf5 -lhdf5_fortran"
+
+USECGAL=no
+
+# some less important things
+# the header to put in python scripts.
+PYTHONHEADER="#!/usr/bin/env python"
+
+# Which gnuplot terminal to use by default.
+# Choices: aqua, qt, wxt
+GNUPLOTTERMINAL="qt"
+
+# Precompiler flags. Selecting default gnuplot terminal, and make the progressbars work.
+PRECOMPILER_FLAGS="-DGP${GNUPLOTTERMINAL} -Dclusterprogressbar"
+

.github/important_settings.x86_64_debugflags

@@ -0,0 +1,7 @@
+# debug flags
+# FCFLAGS_EXTRA="-g -fbacktrace -fcheck=all -finit-real=nan -finit-derived -fmax-errors=10 --pedantic -Wall -Wextra -pedantic -Wcast-align -Wdisabled-optimization -Wmissing-include-dirs -Wshadow -Wunused -fdiagnostics-show-option -fcheck=all -Wstrict-overflow=0 -Wrealloc-lhs"
+# FCFLAGS_EXTRA="-fbacktrace -fcheck=all -finit-real=nan -finit-derived -fmax-errors=10 --pedantic --warn-all"
+FCFLAGS_EXTRA="-fbacktrace -finit-real=nan -finit-derived -fmax-errors=10 --pedantic --warn-all"
+# PRECOMPILER_FLAGS="-DGP${GNUPLOTTERMINAL} -Dclusterprogressbar -DAGRESSIVE_SANITY"
+PRECOMPILER_FLAGS="-DGP${GNUPLOTTERMINAL} -Dclusterprogressbar"
+OPTIMIZATION_LEVEL="-O0"

.github/important_settings.x86_64_fastcompile

@@ -0,0 +1 @@
+OPTIMIZATION_LEVEL="-O0"

.github/workflows/ci_simple_compilation_and_test.yml

@@ -0,0 +1,78 @@
+name: Compile TDEP and test binaries
+run-name: ${{ github.actor }} is trying to compile and run TDEP
+on:
+  pull_request:
+    paths:
+      - .github/workflows/ci_simple_compilation_and_test.yml
+      - src/**
+      - tests/**
+  workflow_dispatch:
+
+env:
+  ARTIFACTS: tdep-test-artifacts
+  N_THREADS: 4
+
+jobs:
+  Compile-and-run-TDEP:
+    runs-on: ubuntu-latest
+    timeout-minutes: 20
+    steps:
+      - name: Check out TDEP code
+        uses: actions/checkout@v4
+        with:
+          repository: tdep-developers/tdep
+      - run: echo "💡 The ${{ github.repository }} repository has been cloned to the runner."
+      - run: echo "🔎 The name of your branch is ${{ github.ref }} and your repository is ${{ github.repository }}."
+      - name: Install packages required for building TDEP
+        run: |
+          sudo apt-get update
+          sudo apt-get install -y \
+              gfortran \
+              libblas-dev \
+              liblapack-dev \
+              libhdf5-dev \
+              libhdf5-serial-dev \
+              libhdf5-openmpi-dev \
+              openmpi-bin \
+              libopenmpi-dev \
+              libfftw3-dev \
+              libscalapack-openmpi-dev
+      - name: compile TDEP with debug flags
+        id: compile_debug
+        run: |
+          cd ${{ github.workspace }}
+          cp .github/important_settings.x86_64 important_settings
+          cat .github/important_settings.fastcompile >> important_settings
+          cat .github/important_settings.x86_64_debugflags >> important_settings
+          bash build_things.sh --nthreads_make ${{ env.N_THREADS }}
+      - name: compile TDEP production
+        if: steps.compile_debug.outcome == 'success'
+        id: compile_production
+        run: |
+          cd ${{ github.workspace }}
+          cp .github/important_settings.x86_64 important_settings
+          bash build_things.sh --nthreads_make ${{ env.N_THREADS }}
+      - name: Create testfiles
+        id: testfiles
+        if: steps.compile_production.outcome == 'success'
+        run: |
+          cd ${{ github.workspace }}/tests
+          make
+      - name: Check tests
+        id: test
+        if: steps.testfiles.outcome == 'success'
+        run: |
+          cd ${{ github.workspace }}/tests
+          pip install -r requirements.txt
+          make test || exit 1
+      - name: Upload results
+        uses: actions/upload-artifact@v4
+        if: failure()
+        with:
+          name: ${{ env.ARTIFACTS }}
+          path: |
+            ${{ github.workspace }}/bin/
+            ${{ github.workspace }}/build/
+            ${{ github.workspace }}/tests/
+            ${{ github.workspace }}/bashrc_tdep
+          retention-days: 7

tests/pytest.ini

@@ -1,3 +1,5 @@
 # pytest.ini or .pytest.ini
 [pytest]
 norecursedirs = optional
+filterwarnings =
+    ignore::RuntimeWarning:importlib._bootstrap:

tests/thermal_conductivity/test_thermal_conductivity.py

@@ -5,12 +5,11 @@
 parent = Path(__file__).parent
 folder = parent / "reference"
 
-files_hdf5 = [
-    "outfile.thermal_conductivity_grid.hdf5",
-]
+file = "outfile.thermal_conductivity"
+file_hdf5 = "outfile.thermal_conductivity_grid.hdf5"
 
 
-def test_thermal_conductivity(file="outfile.thermal_conductivity", atol=20, rtol=5):
+def test_thermal_conductivity(file=file, atol=1, rtol=0.1):
     file_ref = folder / file
     file_new = parent / file
 
@@ -22,20 +21,23 @@ def test_thermal_conductivity(file="outfile.thermal_conductivity", atol=20, rtol
     )
 
 
-def test_hdf5(files=files_hdf5, atol=1, rtol=0.01):
-    for file in files:
-        file_ref = folder / file
-        file_new = parent / file
+def test_conductivity_comparison(
+    file=parent / file,
+    file_grid=parent / file_hdf5,
+):
+    """Check if the thermal conducivities conincide"""
+    data1 = np.loadtxt(file)
 
-        ds_ref = xr.load_dataset(file_ref)
-        ds_new = xr.load_dataset(file_new)
+    # without off-diagonal contribution
+    kappa1 = data1[0][:3] + data1[1][:3]
 
-        for var in ds_ref.data_vars:
-            x = ds_ref[var]
-            y = ds_new[var]
-            np.testing.assert_allclose(x, y, atol=atol, rtol=rtol, err_msg=var)
+    ds = xr.load_dataset(file_grid)
+
+    kappa2 = np.diag(ds.thermal_conductivity.sum(axis=(0, 1)) / ds.number_of_qpoints)
+
+    np.testing.assert_allclose(kappa1, kappa2)
 
 
 if __name__ == "__main__":
     test_thermal_conductivity()
-    test_hdf5()
+    test_conductivity_comparison()