Merge pull request #247 from phonopy/nanobind

[WIP] Attempt to migrate build system to nanobind, scikit-build-core, and cmake
phonopy · Jul 8, 2024 · d52aae6 · d52aae6
2 parents 3e01240 + 5df6b5b
commit d52aae6
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diff --git a/.github/workflows/phono3py-pytest-conda-mkl-phphmtblas.yml b/.github/workflows/phono3py-pytest-conda-mkl-phphmtblas.yml
@@ -24,8 +24,7 @@ jobs:
       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
+        conda install --yes matplotlib-base pyyaml "libblas=*=*mkl" mkl-include h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler cxx-compiler
     - name: Install symfc develop branch
       run: |
         conda activate test
@@ -38,12 +37,12 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        PHONOPY_USE_OPENMP=true pip install -e . -vvv
+        pip install -e . -vvv
         cd ..
     - name: Install phono3py
       run: |
         conda activate test
-        PHPHCALC_USE_MTBLAS=true pip install -e . -vvv
+        PHPHCALC_USE_MTBLAS=ON pip install -e . -vvv
     - name: Run pytest
       run: |
         pytest -v --cov=./ --cov-report=xml test

diff --git a/.github/workflows/phono3py-pytest-conda-mkl-v2.yml b/.github/workflows/phono3py-pytest-conda-mkl-v2.yml
@@ -24,8 +24,7 @@ jobs:
       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
+        conda install --yes matplotlib-base pyyaml "libblas=*=*mkl" mkl-include h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler cxx-compiler
     - name: Install symfc develop branch
       run: |
         conda activate test
@@ -38,7 +37,7 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        PHONOPY_USE_OPENMP=true pip install -e . -vvv
+        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
@@ -24,8 +24,7 @@ jobs:
       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
+        conda install --yes matplotlib-base pyyaml "libblas=*=*mkl" mkl-include h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler cxx-compiler
     - name: Install symfc develop branch
       run: |
         conda activate test
@@ -38,7 +37,7 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        PHONOPY_USE_OPENMP=true pip install -e . -vvv
+        pip install -e . -vvv
         cd ..
     - name: Install phono3py
       run: |

diff --git a/.github/workflows/phono3py-pytest-conda-numpy2.yml b/.github/workflows/phono3py-pytest-conda-numpy2.yml
@@ -24,7 +24,7 @@ jobs:
       run: |
         conda activate test
         conda install --yes python=${{ matrix.python-version }}
-        conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py "numpy=2" scipy pytest codecov pytest-cov cmake c-compiler
+        conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py "numpy=2" scipy pytest codecov pytest-cov cmake c-compiler cxx-compiler
     - name: Install spglib develop branch
       run: |
         conda activate test
@@ -44,7 +44,7 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        PHONOPY_USE_OPENMP=true pip install -e . -vvv
+        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
@@ -24,8 +24,7 @@ jobs:
       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
+        conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler cxx-compiler
     - name: Install symfc develop branch
       run: |
         conda activate test
@@ -38,12 +37,12 @@ jobs:
         conda activate test
         git clone --depth 1 https://github.com/phonopy/phonopy.git
         cd phonopy
-        PHONOPY_USE_OPENMP=true pip install -e . -vvv
+        pip install -e . -vvv
         cd ..
     - name: Install phono3py
       run: |
         conda activate test
-        PHPHCALC_USE_MTBLAS=true pip install -e . -vvv
+        PHPHCALC_USE_MTBLAS=ON pip install -e . -vvv
     - name: Run pytest
       run: |
         pytest -v --cov=./ --cov-report=xml test

diff --git a/.github/workflows/phono3py-pytest-conda.yml b/.github/workflows/phono3py-pytest-conda.yml
@@ -24,14 +24,13 @@ jobs:
       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
+        conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler cxx-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
+        pip install -e . -vvv
         cd ..
     - name: Install phono3py
       run: |