phonopy · atztogo · Apr 21, 2024 · Apr 21, 2024 · Apr 21, 2024 · Apr 21, 2024
diff --git a/.github/workflows/phono3py-pytest-conda-mkl-phphmtblas.yml b/.github/workflows/phono3py-pytest-conda-mkl-phphmtblas.yml
@@ -0,0 +1,46 @@
+name: Pytest with mkl  sing BLAS for phph-calc
+
+on:
+  pull_request:
+    branches: [ develop ]
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    strategy:
+      matrix:
+        python-version: ["3.12"]
+
+    steps:
+    - uses: actions/checkout@v3
+    # Use conda-incubator/setup-miniconda for precise control of conda infrastructure
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        miniforge-version: latest
+    - 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 develop branch
+      run: |
+        conda activate test
+        git clone --depth 1 https://github.com/phonopy/phonopy.git
+        cd phonopy
+        PHONOPY_USE_OPENMP=true pip install -e . -vvv
+        cd ..
+    - name: Install phono3py
+      run: |
+        conda activate test
+        PHPHCALC_USE_MTBLAS=true pip install -e . -vvv
+    - name: Run pytest
+      run: |
+        pytest -v --cov=./ --cov-report=xml test
+    - name: Upload coverage to Codecov
+      uses: codecov/codecov-action@v3
+      with:
+        verbose: true
diff --git a/.github/workflows/phono3py-pytest-conda-mkl-v2.yml b/.github/workflows/phono3py-pytest-conda-mkl-v2.yml
@@ -3,12 +3,6 @@ name: Pytest with mkl and --v2 option
 on:
   pull_request:
     branches: [ develop ]
-  push:
-    branches-ignore:
-    - publish-gh-pages
-    - develop
-    - master
-    - rc
 
 jobs:
   build-linux:
@@ -18,7 +12,7 @@ jobs:
         shell: bash -l {0}
     strategy:
       matrix:
-        python-version: ["3.11"]
+        python-version: ["3.12"]
 
     steps:
     - uses: actions/checkout@v3
@@ -37,7 +31,7 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        pip install -e . -vvv
+        PHONOPY_USE_OPENMP=true pip install -e . -vvv
         cd ..
     - name: Install phono3py
       run: |

diff --git a/.github/workflows/phono3py-pytest-conda-mkl.yml b/.github/workflows/phono3py-pytest-conda-mkl.yml
@@ -3,12 +3,6 @@ name: Pytest with mkl
 on:
   pull_request:
     branches: [ develop ]
-  push:
-    branches-ignore:
-    - publish-gh-pages
-    - develop
-    - master
-    - rc
 
 jobs:
   build-linux:
@@ -18,7 +12,7 @@ jobs:
         shell: bash -l {0}
     strategy:
       matrix:
-        python-version: ["3.11"]
+        python-version: ["3.12"]
 
     steps:
     - uses: actions/checkout@v3
@@ -37,7 +31,7 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        pip install -e . -vvv
+        PHONOPY_USE_OPENMP=true pip install -e . -vvv
         cd ..
     - name: Install phono3py
       run: |

diff --git a/.github/workflows/phono3py-pytest-conda-phphmtblas.yml b/.github/workflows/phono3py-pytest-conda-phphmtblas.yml
@@ -0,0 +1,46 @@
+name: Pytest with openblas using BLAS for phph-calc
+
+on:
+  pull_request:
+    branches: [ develop ]
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    strategy:
+      matrix:
+        python-version: ["3.12"]
+
+    steps:
+    - uses: actions/checkout@v3
+    # Use conda-incubator/setup-miniconda for precise control of conda infrastructure
+    - uses: conda-incubator/setup-miniconda@v2
+      with:
+        miniforge-version: latest
+    - 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 develop branch
+      run: |
+        conda activate test
+        git clone --depth 1 https://github.com/phonopy/phonopy.git
+        cd phonopy
+        PHONOPY_USE_OPENMP=true pip install -e . -vvv
+        cd ..
+    - name: Install phono3py
+      run: |
+        conda activate test
+        PHPHCALC_USE_MTBLAS=true pip install -e . -vvv
+    - name: Run pytest
+      run: |
+        pytest -v --cov=./ --cov-report=xml test
+    - name: Upload coverage to Codecov
+      uses: codecov/codecov-action@v3
+      with:
+        verbose: true
diff --git a/.github/workflows/phono3py-pytest-conda.yml b/.github/workflows/phono3py-pytest-conda.yml
@@ -3,12 +3,6 @@ name: Pytest with openblas
 on:
   pull_request:
     branches: [ develop ]
-  push:
-    branches-ignore:
-    - publish-gh-pages
-    - develop
-    - master
-    - rc
 
 jobs:
   build-linux:
@@ -18,7 +12,7 @@ jobs:
         shell: bash -l {0}
     strategy:
       matrix:
-        python-version: ["3.8", "3.9", "3.10", "3.11"]
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
 
     steps:
     - uses: actions/checkout@v3
@@ -37,7 +31,7 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        pip install -e . -vvv
+        PHONOPY_USE_OPENMP=true pip install -e . -vvv
         cd ..
     - name: Install phono3py
       run: |

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,11 +1,12 @@
 cmake_minimum_required(VERSION 3.15)
 project(phono3py C)
 
-option(PHONO3PY "Option to build phono3py module" OFF)
+option(PHPHCALC "Option to build phph calculation module" OFF)
 option(PHONONCALC "Option to build phonon calculation module" OFF)
 option(GRIDSYS "Option to build gridsys module" OFF)
 option(WITH_Fortran "enable fortran interface" OFF)
-option(USE_OpenMP "Option to search OpenMP library" ON)
+option(PHONO3PY_USE_OMP "Option to search OpenMP library" ON)
+option(PHPHCALC_USE_MTBLAS "Use multithread BLAS is it exists" OFF)
 option(WITH_TESTS "build unit tests" OFF)
 option(BUILD_SHARED_LIBRARIES "Option to build shared library" OFF)
 if(WITH_Fortran)
@@ -51,7 +52,7 @@ else()
   set(MY_INCLUDES ${PROJECT_SOURCE_DIR}/c)
 endif()
 
-if(USE_OpenMP)
+if(PHONO3PY_USE_OMP)
   message(STATUS "Find OpenMP library")
   find_package(OpenMP)
 
@@ -61,7 +62,7 @@ if(USE_OpenMP)
   endif()
 endif()
 
-if(PHONO3PY OR PHONONCALC)
+if(PHPHCALC OR PHONONCALC)
   find_package(BLAS REQUIRED) # set BLAS_LIBRARIES
 
   if(BLAS_FOUND)
@@ -77,22 +78,30 @@ if(PHONO3PY OR PHONONCALC)
   endif()
 endif()
 
-if(PHONO3PY OR PHONONCALC)
+if(PHPHCALC OR PHONONCALC)
   if(BLAS_LIBRARIES MATCHES "libmkl")
     message(STATUS "MKL detected: Set C-macros MKL_LAPACKE MULTITHREADED_BLAS")
+    message(STATUS "Use multithreaded BLAS for phonon calculation.")
+    if(PHPHCALC_USE_MTBLAS)
+      message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
+    endif()
   endif()
 
   if(BLAS_LIBRARIES MATCHES "libopenblas")
     message(STATUS "OpenBLAS detected: Set C-macro MULTITHREADED_BLAS")
+    message(STATUS "Use multithreaded BLAS for phonon calculation.")
+    if(PHPHCALC_USE_MTBLAS)
+      message(STATUS "Use multithreaded BLAS for ph-ph calculation.")
+    endif()
   endif()
 endif()
 
 # ##############################################################################
 # phono3py #
 # ##############################################################################
-if(PHONO3PY)
+if(PHPHCALC)
   # Source code
-  set(SOURCES_PHONO3PY
+  set(SOURCES_PHPHCALC
       ${PROJECT_SOURCE_DIR}/c/bzgrid.c
       ${PROJECT_SOURCE_DIR}/c/collision_matrix.c
       ${PROJECT_SOURCE_DIR}/c/fc3.c
@@ -116,18 +125,28 @@ if(PHONO3PY)
 
   if(BUILD_SHARED_LIBRARIES)
     # Shared library
-    add_library(ph3py SHARED ${SOURCES_PHONO3PY})
+    add_library(ph3py SHARED ${SOURCES_PHPHCALC})
     target_link_libraries(ph3py m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
                           ${OpenMP_C_LIBRARIES})
     target_include_directories(ph3py PRIVATE ${MY_INCLUDES})
     target_compile_options(ph3py PRIVATE ${OpenMP_C_FLAGS})
 
     if(BLAS_LIBRARIES MATCHES "libmkl")
-      target_compile_definitions(ph3py PRIVATE MKL_LAPACKE THM_EPSILON=1e-10)
+      if(PHPHCALC_USE_MTBLAS)
+        target_compile_definitions(ph3py PRIVATE MKL_LAPACKE MULTITHREADED_BLAS
+                                                 THM_EPSILON=1e-10)
+      else()
+        target_compile_definitions(ph3py PRIVATE MKL_LAPACKE THM_EPSILON=1e-10)
+      endif()
     endif()
 
     if(BLAS_LIBRARIES MATCHES "libopenblas")
-      target_compile_definitions(ph3py PRIVATE THM_EPSILON=1e-10)
+      if(PHPHCALC_USE_MTBLAS)
+        target_compile_definitions(ph3py PRIVATE MULTITHREADED_BLAS
+                                                 THM_EPSILON=1e-10)
+      else()
+        target_compile_definitions(ph3py PRIVATE THM_EPSILON=1e-10)
+      endif()
     endif()
 
     set_property(TARGET ph3py PROPERTY VERSION ${SERIAL})
@@ -136,19 +155,29 @@ if(PHONO3PY)
   endif()
 
   # Static link library
-  add_library(ph3py_static STATIC ${SOURCES_PHONO3PY})
+  add_library(ph3py_static STATIC ${SOURCES_PHPHCALC})
   target_link_libraries(ph3py_static m ${BLAS_LIBRARIES} ${LAPACK_LIBRARIES}
                         ${OpenMP_C_LIBRARIES})
   target_include_directories(ph3py_static PRIVATE ${MY_INCLUDES})
   target_compile_options(ph3py_static PRIVATE ${OpenMP_C_FLAGS})
 
   if(BLAS_LIBRARIES MATCHES "libmkl")
-    target_compile_definitions(ph3py_static PRIVATE MKL_LAPACKE
-                                                    THM_EPSILON=1e-10)
+    if(PHPHCALC_USE_MTBLAS)
+      target_compile_definitions(
+        ph3py_static PRIVATE MKL_LAPACKE MULTITHREADED_BLAS THM_EPSILON=1e-10)
+    else()
+      target_compile_definitions(ph3py_static PRIVATE MKL_LAPACKE
+                                                      THM_EPSILON=1e-10)
+    endif()
   endif()
 
   if(BLAS_LIBRARIES MATCHES "libopenblas")
-    target_compile_definitions(ph3py_static PRIVATE THM_EPSILON=1e-10)
+    if(PHPHCALC_USE_MTBLAS)
+      target_compile_definitions(ph3py_static PRIVATE MULTITHREADED_BLAS
+                                                      THM_EPSILON=1e-10)
+    else()
+      target_compile_definitions(ph3py_static PRIVATE THM_EPSILON=1e-10)
+    endif()
   endif()
 
   set_property(TARGET ph3py_static PROPERTY VERSION ${SERIAL})

diff --git a/c/reciprocal_to_normal.c b/c/reciprocal_to_normal.c
@@ -34,11 +34,13 @@
 
 #include "reciprocal_to_normal.h"
 
+#ifdef MULTITHREADED_BLAS
 #if defined(MKL_LAPACKE) || defined(SCIPY_MKL_H)
 #include <mkl_cblas.h>
 #else
 #include <cblas.h>
 #endif
+#endif
 #include <math.h>
 #include <stdlib.h>
 #include <string.h>
@@ -55,11 +57,13 @@ static double get_fc3_sum(const lapack_complex_double *e0,
                           const lapack_complex_double *e2,
                           const lapack_complex_double *fc3_reciprocal,
                           const long num_band);
+#ifdef MULTITHREADED_BLAS
 static double get_fc3_sum_blas(const lapack_complex_double *e0,
                                const lapack_complex_double *e1,
                                const lapack_complex_double *e2,
                                const lapack_complex_double *fc3_reciprocal,
                                const long num_band);
+#endif
 static double get_fc3_sum_blas_like(const lapack_complex_double *e0,
                                     const lapack_complex_double *e1,
                                     const lapack_complex_double *e2,
@@ -153,6 +157,7 @@ void reciprocal_to_normal_squared(
         if (freqs0[band_indices[g_pos[i][0]]] > cutoff_frequency &&
             freqs1[g_pos[i][1]] > cutoff_frequency &&
             freqs2[g_pos[i][2]] > cutoff_frequency) {
+#ifdef MULTITHREADED_BLAS
             if (use_multithreaded_blas) {
                 fc3_normal_squared[g_pos[i][3]] =
                     get_fc3_sum_blas(e0 + band_indices[g_pos[i][0]] * num_band,
@@ -162,14 +167,17 @@ void reciprocal_to_normal_squared(
                     (freqs0[band_indices[g_pos[i][0]]] * freqs1[g_pos[i][1]] *
                      freqs2[g_pos[i][2]]);
             } else {
+#endif
                 fc3_normal_squared[g_pos[i][3]] =
                     get_fc3_sum_blas_like(
                         e0 + band_indices[g_pos[i][0]] * num_band,
                         e1 + g_pos[i][1] * num_band,
                         e2 + g_pos[i][2] * num_band, fc3_reciprocal, num_band) /
                     (freqs0[band_indices[g_pos[i][0]]] * freqs1[g_pos[i][1]] *
                      freqs2[g_pos[i][2]]);
+#ifdef MULTITHREADED_BLAS
             }
+#endif
         } else {
             fc3_normal_squared[g_pos[i][3]] = 0;
         }
@@ -224,6 +232,7 @@ static double get_fc3_sum(const lapack_complex_double *e0,
     return (sum_real * sum_real + sum_imag * sum_imag);
 }
 
+#ifdef MULTITHREADED_BLAS
 static double get_fc3_sum_blas(const lapack_complex_double *e0,
                                const lapack_complex_double *e1,
                                const lapack_complex_double *e2,
@@ -259,6 +268,7 @@ static double get_fc3_sum_blas(const lapack_complex_double *e0,
            lapack_complex_double_imag(retval) *
                lapack_complex_double_imag(retval);
 }
+#endif
 
 static double get_fc3_sum_blas_like(const lapack_complex_double *e0,
                                     const lapack_complex_double *e1,