Merge branch 'develop'

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

@@ -1,4 +1,4 @@
-name: Pytest with mkl  sing BLAS for phph-calc
+name: Pytest with mkl using BLAS for phph-calc
 
 on:
   pull_request:
@@ -42,7 +42,7 @@ jobs:
     - name: Install phono3py
       run: |
         conda activate test
-        PHPHCALC_USE_MTBLAS=ON pip install -e . -vvv
+        BUILD_WITHOUT_LAPACKE=OFF PHPHCALC_USE_MTBLAS=ON pip install -e . -vvv
     - name: Run pytest
       run: |
         conda activate test

.github/workflows/phono3py-pytest-conda-mkl-v2.yml

@@ -42,7 +42,7 @@ jobs:
     - name: Install phono3py
       run: |
         conda activate test
-        pip install -e . -vvv
+        BUILD_WITHOUT_LAPACKE=OFF pip install -e . -vvv
     - name: Run pytest
       run: |
         conda activate test

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

@@ -46,7 +46,7 @@ jobs:
     - name: Run pytest
       run: |
         conda activate test
-        pytest -v --cov=./ --cov-report=xml test
+        BUILD_WITHOUT_LAPACKE=OFF pytest -v --cov=./ --cov-report=xml test
     - name: Upload coverage to Codecov
       uses: codecov/codecov-action@v3
       with:

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

@@ -42,7 +42,7 @@ jobs:
     - name: Install phono3py
       run: |
         conda activate test
-        PHPHCALC_USE_MTBLAS=ON pip install -e . -vvv
+        BUILD_WITHOUT_LAPACKE=OFF PHPHCALC_USE_MTBLAS=ON pip install -e . -vvv
     - name: Run pytest
       run: |
         conda activate test

.github/workflows/phono3py-pytest-conda-nolapacke.yml → .github/workflows/phono3py-pytest-conda-with-lapacke.yml

@@ -1,4 +1,4 @@
-name: Pytest without linking BLAS and LAPACK in C
+name: Pytest with linking BLAS and LAPACK in C
 
 on:
   pull_request:
@@ -24,7 +24,7 @@ jobs:
       run: |
         conda activate test
         conda install --yes python=${{ matrix.python-version }}
-        conda install --yes matplotlib-base pyyaml h5py scipy pytest spglib cmake c-compiler cxx-compiler
+        conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py scipy pytest spglib cmake c-compiler cxx-compiler
     - name: Install symfc develop branch
       run: |
         conda activate test
@@ -42,7 +42,7 @@ jobs:
     - name: Install phono3py
       run: |
         conda activate test
-        BUILD_WITHOUT_LAPACKE=ON pip install -e . -vvv
+        BUILD_WITHOUT_LAPACKE=OFF pip install -e . -vvv
     - name: Run pytest
       run: |
         conda activate test

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

@@ -1,4 +1,4 @@
-name: Pytest with openblas
+name: Pytest without using LAPACKE
 
 on:
   pull_request:
@@ -25,13 +25,13 @@ jobs:
       run: |
         conda activate test
         conda install --yes python=${{ matrix.python-version }}
-        conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py "numpy>=2.1" scipy pytest spglib alm cmake c-compiler cxx-compiler pypolymlp
+        conda install --yes matplotlib-base pyyaml h5py "numpy>=2.1" scipy pytest spglib alm cmake c-compiler cxx-compiler pypolymlp
     - name: Install dependent packages for python == 3.9
       if: ${{ matrix.python-version == 3.9 }}
       run: |
         conda activate test
         conda install --yes python=${{ matrix.python-version }}
-        conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py scipy pytest spglib alm cmake c-compiler cxx-compiler
+        conda install --yes matplotlib-base pyyaml h5py scipy pytest spglib alm cmake c-compiler cxx-compiler
     - name: Install symfc develop branch
       run: |
         conda activate test

.pre-commit-config.yaml

@@ -11,7 +11,7 @@ repos:
     exclude: ^example/AlN-LDA/
 
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.8.3
+  rev: v0.8.4
   hooks:
   - id: ruff
     args: [ "--fix", "--show-fixes" ]

CMakeLists.txt

@@ -66,7 +66,9 @@ endif()
 message(STATUS "Build type: ${CMAKE_BUILD_TYPE}")
 message(STATUS "CMAKE_SYSTEM_PREFIX_PATH: ${CMAKE_SYSTEM_PREFIX_PATH}")
 
-if(USE_CONDA_PATH AND DEFINED ENV{CONDA_PREFIX})
+if((NOT BUILD_WITHOUT_LAPACKE)
+   AND USE_CONDA_PATH
+   AND DEFINED ENV{CONDA_PREFIX})
     message(STATUS "$ENV{CONDA_PREFIX}")
     set(CMAKE_MODULE_PATH $ENV{CONDA_PREFIX})
     set(MY_INCLUDES $ENV{CONDA_PREFIX}/include ${PROJECT_SOURCE_DIR}/c)

c/_phono3py.cpp

@@ -887,168 +887,6 @@ void py_get_triplets_integration_weights_with_sigma(
         num_triplets, frequencies, num_band, num_iw);
 }
 
-long py_get_grid_index_from_address(nb::ndarray<> py_address,
-                                    nb::ndarray<> py_D_diag) {
-    long *address;
-    long *D_diag;
-    long gp;
-
-    address = (long *)py_address.data();
-    D_diag = (long *)py_D_diag.data();
-
-    gp = ph3py_get_grid_index_from_address(address, D_diag);
-
-    return gp;
-}
-
-long py_get_ir_grid_map(nb::ndarray<> py_grid_mapping_table,
-                        nb::ndarray<> py_D_diag, nb::ndarray<> py_is_shift,
-                        nb::ndarray<> py_rotations) {
-    long *D_diag;
-    long *is_shift;
-    long(*rot)[3][3];
-    long num_rot;
-
-    long *grid_mapping_table;
-    long num_ir;
-
-    D_diag = (long *)py_D_diag.data();
-    is_shift = (long *)py_is_shift.data();
-    rot = (long(*)[3][3])py_rotations.data();
-    num_rot = (long)py_rotations.shape(0);
-    grid_mapping_table = (long *)py_grid_mapping_table.data();
-
-    num_ir = ph3py_get_ir_grid_map(grid_mapping_table, D_diag, is_shift, rot,
-                                   num_rot);
-    return num_ir;
-}
-
-void py_get_gr_grid_addresses(nb::ndarray<> py_gr_grid_addresses,
-                              nb::ndarray<> py_D_diag) {
-    long(*gr_grid_addresses)[3];
-    long *D_diag;
-
-    gr_grid_addresses = (long(*)[3])py_gr_grid_addresses.data();
-    D_diag = (long *)py_D_diag.data();
-
-    ph3py_get_gr_grid_addresses(gr_grid_addresses, D_diag);
-}
-
-long py_get_reciprocal_rotations(nb::ndarray<> py_rec_rotations,
-                                 nb::ndarray<> py_rotations,
-                                 long is_time_reversal) {
-    long(*rec_rotations)[3][3];
-    long(*rotations)[3][3];
-    long num_rot, num_rec_rot;
-
-    rec_rotations = (long(*)[3][3])py_rec_rotations.data();
-    rotations = (long(*)[3][3])py_rotations.data();
-    num_rot = (long)py_rotations.shape(0);
-
-    num_rec_rot = ph3py_get_reciprocal_rotations(rec_rotations, rotations,
-                                                 num_rot, is_time_reversal);
-
-    return num_rec_rot;
-}
-
-bool py_transform_rotations(nb::ndarray<> py_transformed_rotations,
-                            nb::ndarray<> py_rotations, nb::ndarray<> py_D_diag,
-                            nb::ndarray<> py_Q) {
-    long(*transformed_rotations)[3][3];
-    long(*rotations)[3][3];
-    long *D_diag;
-    long(*Q)[3];
-    long num_rot, succeeded;
-
-    transformed_rotations = (long(*)[3][3])py_transformed_rotations.data();
-    rotations = (long(*)[3][3])py_rotations.data();
-    D_diag = (long *)py_D_diag.data();
-    Q = (long(*)[3])py_Q.data();
-    num_rot = (long)py_transformed_rotations.shape(0);
-
-    succeeded = ph3py_transform_rotations(transformed_rotations, rotations,
-                                          num_rot, D_diag, Q);
-    if (succeeded) {
-        return true;
-    } else {
-        return false;
-    }
-}
-
-bool py_get_snf3x3(nb::ndarray<> py_D_diag, nb::ndarray<> py_P,
-                   nb::ndarray<> py_Q, nb::ndarray<> py_A) {
-    long *D_diag;
-    long(*P)[3];
-    long(*Q)[3];
-    long(*A)[3];
-    long succeeded;
-
-    D_diag = (long *)py_D_diag.data();
-    P = (long(*)[3])py_P.data();
-    Q = (long(*)[3])py_Q.data();
-    A = (long(*)[3])py_A.data();
-
-    succeeded = ph3py_get_snf3x3(D_diag, P, Q, A);
-    if (succeeded) {
-        return true;
-    } else {
-        return false;
-    }
-}
-
-long py_get_bz_grid_addresses(nb::ndarray<> py_bz_grid_addresses,
-                              nb::ndarray<> py_bz_map, nb::ndarray<> py_bzg2grg,
-                              nb::ndarray<> py_D_diag, nb::ndarray<> py_Q,
-                              nb::ndarray<> py_PS,
-                              nb::ndarray<> py_reciprocal_lattice, long type) {
-    long(*bz_grid_addresses)[3];
-    long *bz_map;
-    long *bzg2grg;
-    long *D_diag;
-    long(*Q)[3];
-    long *PS;
-    double(*reciprocal_lattice)[3];
-    long num_total_gp;
-
-    bz_grid_addresses = (long(*)[3])py_bz_grid_addresses.data();
-    bz_map = (long *)py_bz_map.data();
-    bzg2grg = (long *)py_bzg2grg.data();
-    D_diag = (long *)py_D_diag.data();
-    Q = (long(*)[3])py_Q.data();
-    PS = (long *)py_PS.data();
-    reciprocal_lattice = (double(*)[3])py_reciprocal_lattice.data();
-
-    num_total_gp =
-        ph3py_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg, D_diag,
-                                    Q, PS, reciprocal_lattice, type);
-
-    return num_total_gp;
-}
-
-long py_rotate_bz_grid_addresses(long bz_grid_index, nb::ndarray<> py_rotation,
-                                 nb::ndarray<> py_bz_grid_addresses,
-                                 nb::ndarray<> py_bz_map,
-                                 nb::ndarray<> py_D_diag, nb::ndarray<> py_PS,
-                                 long type) {
-    long(*bz_grid_addresses)[3];
-    long(*rotation)[3];
-    long *bz_map;
-    long *D_diag;
-    long *PS;
-    long ret_bz_gp;
-
-    bz_grid_addresses = (long(*)[3])py_bz_grid_addresses.data();
-    rotation = (long(*)[3])py_rotation.data();
-    bz_map = (long *)py_bz_map.data();
-    D_diag = (long *)py_D_diag.data();
-    PS = (long *)py_PS.data();
-
-    ret_bz_gp = ph3py_rotate_bz_grid_index(
-        bz_grid_index, rotation, bz_grid_addresses, bz_map, D_diag, PS, type);
-
-    return ret_bz_gp;
-}
-
 long py_get_default_colmat_solver() {
 #if defined(MKL_BLAS) || defined(SCIPY_MKL_H) || !defined(NO_INCLUDE_LAPACKE)
     return (long)1;

c/lapack_wrapper.c

@@ -38,7 +38,7 @@
 
 #define min(a, b) ((a) > (b) ? (b) : (a))
 
-#if (defined(MKL_BLAS) || defined(SCIPY_MKL_H)) && !defined(NO_INCLUDE_LAPACKE)
+#if defined(_MSC_VER) || defined(MKL_BLAS) || defined(SCIPY_MKL_H)
 lapack_complex_double lapack_make_complex_double(double re, double im) {
     lapack_complex_double z;
     z.real = re;
@@ -47,7 +47,8 @@ lapack_complex_double lapack_make_complex_double(double re, double im) {
 }
 #endif
 
-#if defined(MKL_BLAS) || defined(SCIPY_MKL_H) || defined(NO_INCLUDE_LAPACKE)
+#if defined(_MSC_VER) || defined(MKL_BLAS) || defined(SCIPY_MKL_H) || \
+    defined(NO_INCLUDE_LAPACKE)
 #ifndef LAPACKE_malloc
 #define LAPACKE_malloc(size) malloc(size)
 #endif

c/lapack_wrapper.h

@@ -35,7 +35,21 @@
 #ifndef __lapack_wrapper_H__
 #define __lapack_wrapper_H__
 
-#ifdef NO_INCLUDE_LAPACKE
+#if defined(_MSC_VER) || defined(MKL_BLAS) || defined(SCIPY_MKL_H)
+#if defined(_MSC_VER)
+typedef struct {
+    double real;
+    double imag;
+} lapack_complex_double;
+#else
+#include <mkl.h>
+#define lapack_complex_double MKL_Complex16
+#endif
+lapack_complex_double lapack_make_complex_double(double re, double im);
+#define lapack_complex_double_real(z) ((z).real)
+#define lapack_complex_double_imag(z) ((z).imag)
+#else
+#if defined(NO_INCLUDE_LAPACKE)
 #include <complex.h>
 #define lapack_complex_double double _Complex
 #ifdef CMPLX
@@ -45,18 +59,11 @@
 #endif
 #define lapack_complex_double_real(z) (creal(z))
 #define lapack_complex_double_imag(z) (cimag(z))
+#else
+#if !defined(MKL_BLAS) && !defined(SCIPY_MKL_H)
+#include <lapacke.h>
 #endif
-
-#if defined(MKL_BLAS) || defined(SCIPY_MKL_H)
-#include <mkl.h>
-#define lapack_complex_double MKL_Complex16
-MKL_Complex16 lapack_make_complex_double(double re, double im);
-#define lapack_complex_double_real(z) ((z).real)
-#define lapack_complex_double_imag(z) ((z).imag)
 #endif
-
-#if !defined(MKL_BLAS) && !defined(SCIPY_MKL_H) && !defined(NO_INCLUDE_LAPACKE)
-#include <lapacke.h>
 #endif
 
 lapack_complex_double phonoc_complex_prod(const lapack_complex_double a,

c/phono3py.h

@@ -176,37 +176,6 @@ void ph3py_get_integration_weight_with_sigma(
     const double *frequency_points, const long num_band0,
     const long (*triplets)[3], const long num_triplets,
     const double *frequencies, const long num_band, const long tp_type);
-long ph3py_get_grid_index_from_address(const long address[3],
-                                       const long mesh[3]);
-void ph3py_get_gr_grid_addresses(long gr_grid_addresses[][3],
-                                 const long D_diag[3]);
-long ph3py_get_reciprocal_rotations(long rec_rotations[48][3][3],
-                                    const long (*rotations)[3][3],
-                                    const long num_rot,
-                                    const long is_time_reversal);
-long ph3py_transform_rotations(long (*transformed_rots)[3][3],
-                               const long (*rotations)[3][3],
-                               const long num_rot, const long D_diag[3],
-                               const long Q[3][3]);
-long ph3py_get_snf3x3(long D_diag[3], long P[3][3], long Q[3][3],
-                      const long A[3][3]);
-long ph3py_transform_rotations(long (*transformed_rots)[3][3],
-                               const long (*rotations)[3][3],
-                               const long num_rot, const long D_diag[3],
-                               const long Q[3][3]);
-long ph3py_get_ir_grid_map(long *ir_grid_map, const long D_diag[3],
-                           const long PS[3], const long (*grg_rotations)[3][3],
-                           const long num_rot);
-long ph3py_get_bz_grid_addresses(long (*bz_grid_addresses)[3], long *bz_map,
-                                 long *bzg2grg, const long D_diag[3],
-                                 const long Q[3][3], const long PS[3],
-                                 const double rec_lattice[3][3],
-                                 const long type);
-long ph3py_rotate_bz_grid_index(const long bz_grid_index,
-                                const long rotation[3][3],
-                                const long (*bz_grid_addresses)[3],
-                                const long *bz_map, const long D_diag[3],
-                                const long PS[3], const long bz_grid_type);
 void ph3py_symmetrize_collision_matrix(double *collision_matrix,
                                        const long num_column,
                                        const long num_temp,

doc/changelog.md

@@ -2,6 +2,10 @@
 
 # Change Log
 
+## Dec-26-2024: Version 3.10.2
+
+- `BUILD_WITHOUT_LAPACKE=ON` was made as the default compilation choice.
+
 ## Dec-23-2024: Version 3.10.1
 
 - Replace `dtype="int_"` by `dtype="long"`.

doc/conf.py

@@ -60,7 +60,7 @@
 # The short X.Y version.
 version = "3.10"
 # The full version, including alpha/beta/rc tags.
-release = "3.10.1"
+release = "3.10.2"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.