Macro setting in cmake

.github/workflows/phono3py-pytest-conda-mkl.yml

@@ -0,0 +1,51 @@
+name: Python Package using Conda
+
+on:
+  push:
+    branches-ignore:
+    - master
+    - rc
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    strategy:
+      matrix:
+        python-version: ["3.10"]
+
+    steps:
+    - uses: actions/checkout@v2
+    # Use conda-incubator/setup-miniconda for precise control of conda infrastructure
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        auto-update-conda: true
+        channels: conda-forge
+        channel-priority: strict
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependent packages
+      run: |
+        conda activate test
+        conda install --yes python=${{ matrix.python-version }}
+        #conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler
+        conda install --yes matplotlib-base pyyaml "libblas=*=*mkl" mkl-include h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler
+    - name: Install phonopy
+      run: |
+        conda activate test
+        git clone --depth 1 https://github.com/phonopy/phonopy.git
+        cd phonopy
+        pip install -e . -vvv
+        cd ..
+    - name: Install phono3py
+      run: |
+        conda activate test
+        pip install -e . -vvv
+    - name: Run pytest
+      run: |
+        pytest --cov=./ --cov-report=xml test
+    - name: Upload coverage to Codecov
+      uses: codecov/codecov-action@v1
+      with:
+        verbose: true

CMakeLists.txt

@@ -55,8 +55,17 @@ endif()
 
 if (PHONO3PY OR PHONONMOD)
   if (BLAS_LIBRARIES MATCHES "libmkl")
-    message(STATUS "MKL library detected")
-    add_compile_definitions(MKL_LAPACKE)  # phono3py macro
+    message(STATUS "MKL detected: Set C-macros MKL_LAPACKE MULTITHREADED_BLAS")
+    add_compile_definitions(MKL_LAPACKE)
+    add_compile_definitions(MULTITHREADED_BLAS)  # phono3py macro
+    add_compile_definitions(NPY_NO_DEPRECATED_API=0)  # phono3py macro
+    add_compile_definitions(THM_EPSILON=1e-10)  # phono3py macro
+  endif()
+  if (BLAS_LIBRARIES MATCHES "libopenblas")
+    message(STATUS "OpenBLAS detected: Set C-macro MULTITHREADED_BLAS")
+    add_compile_definitions(MULTITHREADED_BLAS)  # phono3py macro
+    add_compile_definitions(NPY_NO_DEPRECATED_API=0)  # phono3py macro
+    add_compile_definitions(THM_EPSILON=1e-10)  # phono3py macro
   endif()
 endif()
 

c/phonon.c

@@ -214,8 +214,8 @@ static void get_undone_phonons(
     }
 
 /* To avoid multithreaded BLAS in OpenMP loop */
-#ifdef _OPENMP
 #ifndef MULTITHREADED_BLAS
+#ifdef _OPENMP
 #pragma omp parallel for private(j, gp, freqs_tmp, info)
 #endif
 #endif
@@ -274,8 +274,8 @@ static void get_gonze_undone_phonons(
     }
 
 /* To avoid multithreaded BLAS in OpenMP loop */
-#ifdef _OPENMP
 #ifndef MULTITHREADED_BLAS
+#ifdef _OPENMP
 #pragma omp parallel for private(j, gp, freqs_tmp, info)
 #endif
 #endif