Merge branch 'develop' into rc

phonopy · Jul 8, 2024 · f0473f9 · f0473f9
2 parents 14807db + 3f90329
commit f0473f9
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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: |

diff --git a/.github/workflows/publish-to-test-pypi.yml b/.github/workflows/publish-to-test-pypi.yml
@@ -9,30 +9,21 @@ on:
 jobs:
   build-linux:
     runs-on: ubuntu-latest
-    defaults:
-      run:
-        shell: bash -l {0}
     strategy:
       matrix:
-        python-version: ["3.10", ]
+        python-version: [3.12, ]
 
     steps:
     - uses: actions/checkout@v4
-    # Use conda-incubator/setup-miniconda for precise control of conda infrastructure
-    - uses: conda-incubator/setup-miniconda@v3
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
       with:
-        auto-update-conda: true
-        channels: conda-forge
-        channel-priority: strict
         python-version: ${{ matrix.python-version }}
     - name: Make sdist
       run: |
-        conda activate test
-        conda install --yes python=${{ matrix.python-version }}
-        conda install --yes "libblas=*=*openblas" openblas cmake c-compiler numpy
-        ./get_nanoversion.sh
-        cat __nanoversion__.txt
-        python setup.py sdist
+        git tag v`grep __version__ phono3py/version.py|awk -F'"' '{print($2)}'`
+        pip install build
+        python -m build --sdist
     - name: Publish package to TestPyPI
       if: github.event_name == 'push' && startsWith(github.ref, 'refs/heads/rc')
       uses: pypa/gh-action-pypi-publish@release/v1

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -11,7 +11,7 @@ repos:
   - id: check-added-large-files
 
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.4.10
+  rev: v0.5.0
   hooks:
   - id: ruff
     args: [ "--fix", "--show-fixes" ]