mirror of https://github.com/phonopy/phono3py.git
Update for numpy 2.0
This commit is contained in:
parent
32cab8a5a5
commit
935e65bd11
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@ -15,9 +15,9 @@ jobs:
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python-version: ["3.12"]
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steps:
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- uses: actions/checkout@v3
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- uses: actions/checkout@v4
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# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
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- uses: conda-incubator/setup-miniconda@v2
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- uses: conda-incubator/setup-miniconda@v3
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with:
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miniforge-version: latest
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- name: Install dependent packages
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@ -15,9 +15,9 @@ jobs:
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python-version: ["3.12"]
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steps:
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- uses: actions/checkout@v3
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- uses: actions/checkout@v4
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# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
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- uses: conda-incubator/setup-miniconda@v2
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- uses: conda-incubator/setup-miniconda@v3
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with:
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miniforge-version: latest
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- name: Install dependent packages
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@ -15,9 +15,9 @@ jobs:
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python-version: ["3.12"]
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steps:
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- uses: actions/checkout@v3
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- uses: actions/checkout@v4
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# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
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- uses: conda-incubator/setup-miniconda@v2
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- uses: conda-incubator/setup-miniconda@v3
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with:
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miniforge-version: latest
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- name: Install dependent packages
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@ -0,0 +1,52 @@
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name: Pytest with openblas and numpy 2.0
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on:
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pull_request:
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branches: [ develop ]
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jobs:
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build-linux:
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runs-on: ubuntu-latest
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defaults:
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run:
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shell: bash -l {0}
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strategy:
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matrix:
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python-version: ["3.12"]
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steps:
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- uses: actions/checkout@v4
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# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
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- uses: conda-incubator/setup-miniconda@v3
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with:
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miniforge-version: latest
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- name: Install dependent packages
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run: |
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conda activate test
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conda install --yes python=${{ matrix.python-version }}
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conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py "numpy=2" scipy pytest codecov pytest-cov cmake c-compiler
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- name: Install spglib develop branch
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run: |
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conda activate test
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git clone --depth 1 https://github.com/spglib/spglib.git
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cd spglib
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pip install -e . -vvv
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cd ..
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- name: Install phonopy develop branch
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run: |
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conda activate test
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git clone --depth 1 https://github.com/phonopy/phonopy.git
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cd phonopy
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PHONOPY_USE_OPENMP=true pip install -e . -vvv
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cd ..
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- name: Install phono3py
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run: |
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conda activate test
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pip install -e . -vvv
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- name: Run pytest
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run: |
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pytest -v test
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- name: Upload coverage to Codecov
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uses: codecov/codecov-action@v3
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with:
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verbose: true
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@ -15,9 +15,9 @@ jobs:
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python-version: ["3.12"]
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steps:
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- uses: actions/checkout@v3
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- uses: actions/checkout@v4
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# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
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- uses: conda-incubator/setup-miniconda@v2
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- uses: conda-incubator/setup-miniconda@v3
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with:
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miniforge-version: latest
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- name: Install dependent packages
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@ -15,9 +15,9 @@ jobs:
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python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
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steps:
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- uses: actions/checkout@v3
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- uses: actions/checkout@v4
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# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
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- uses: conda-incubator/setup-miniconda@v2
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- uses: conda-incubator/setup-miniconda@v3
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with:
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miniforge-version: latest
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- name: Install dependent packages
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@ -15,8 +15,8 @@ jobs:
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python-version: ["3.11"]
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steps:
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- uses: actions/checkout@v2
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- uses: conda-incubator/setup-miniconda@v2
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- uses: actions/checkout@v4
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- uses: conda-incubator/setup-miniconda@v3
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with:
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auto-update-conda: true
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channels: conda-forge
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@ -17,9 +17,9 @@ jobs:
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python-version: ["3.10", ]
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steps:
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- uses: actions/checkout@v2
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- uses: actions/checkout@v4
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# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
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- uses: conda-incubator/setup-miniconda@v2
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- uses: conda-incubator/setup-miniconda@v3
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with:
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auto-update-conda: true
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channels: conda-forge
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@ -280,7 +280,7 @@ def write_fc3_to_hdf5(fc3, filename="fc3.hdf5", p2s_map=None, compression="gzip"
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"""
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with h5py.File(filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("fc3", data=fc3, compression=compression)
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if p2s_map is not None:
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w.create_dataset("p2s_map", data=p2s_map)
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@ -352,9 +352,9 @@ def write_fc2_to_hdf5(
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dset = w.create_dataset(
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"physical_unit", (1,), dtype="S%d" % len(physical_unit)
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)
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dset[0] = np.string_(physical_unit)
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dset[0] = np.bytes_(physical_unit)
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if version is not None:
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w.create_dataset("version", data=np.string_(version))
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w.create_dataset("version", data=np.bytes_(version))
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write_force_constants_to_hdf5(
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force_constants,
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@ -385,7 +385,7 @@ def write_grid_address_to_hdf5(
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suffix = _get_filename_suffix(mesh, filename=filename)
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full_filename = "grid_address" + suffix + ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("mesh", data=mesh)
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if bz_grid is not None and bz_grid.grid_matrix is not None:
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w.create_dataset("grid_matrix", data=bz_grid.grid_matrix)
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@ -577,7 +577,7 @@ def write_real_self_energy_to_hdf5(
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full_filename += ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("grid_point", data=grid_point)
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w.create_dataset("mesh", data=mesh)
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if bz_grid is not None and bz_grid.grid_matrix is not None:
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@ -666,7 +666,7 @@ def write_spectral_function_to_hdf5(
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full_filename += ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("grid_point", data=grid_point)
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w.create_dataset("mesh", data=mesh)
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if bz_grid is not None and bz_grid.grid_matrix is not None:
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@ -713,7 +713,7 @@ def write_collision_to_hdf5(
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)
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full_filename = "collision" + suffix + ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("temperature", data=temperature)
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if gamma is not None:
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w.create_dataset("gamma", data=gamma)
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def write_full_collision_matrix(collision_matrix, filename="fcm.hdf5"):
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"""Write full (non-symmetrized) collision matrix to collision-*.hdf5."""
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with h5py.File(filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("collision_matrix", data=collision_matrix)
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)
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hdf5_filename = "unitary" + suffix + ".hdf5"
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with h5py.File(hdf5_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("temperature", data=temperature)
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if unitary_matrix is not None:
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w.create_dataset("unitary_matrix", data=unitary_matrix)
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mesh, sigma=sigma, sigma_cutoff=sigma_cutoff, filename=filename
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)
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with h5py.File("coleigs" + suffix + ".hdf5", "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("temperature", data=temperatures)
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w.create_dataset("collision_eigenvalues", data=collision_eigenvalues)
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w.close()
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)
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full_filename = "kappa" + suffix + ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("temperature", data=temperature)
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w.create_dataset("mesh", data=mesh)
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if bz_grid is not None and bz_grid.grid_matrix is not None:
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full_filename = "pp" + suffix + ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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if pp is not None:
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if g_zero is None:
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w.create_dataset("pp", data=pp, compression=compression)
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full_filename = "gamma_detail" + suffix + ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("temperature", data=temperature)
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w.create_dataset("mesh", data=mesh)
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if bz_grid is not None and bz_grid.grid_matrix is not None:
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@ -1397,7 +1397,7 @@ def write_phonon_to_hdf5(
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full_filename = "phonon" + suffix + ".hdf5"
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with h5py.File(full_filename, "w") as w:
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w.create_dataset("version", data=np.string_(__version__))
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w.create_dataset("version", data=np.bytes_(__version__))
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w.create_dataset("mesh", data=mesh)
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if bz_grid is not None and bz_grid.grid_matrix is not None:
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w.create_dataset("grid_matrix", data=bz_grid.grid_matrix)
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@ -2470,7 +2470,6 @@ def test_GridMatrix_with_supercell_symmetry(ph_nacl: Phonopy):
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np.testing.assert_array_equal(gm.D_diag, [4, 4, 4])
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@pytest.mark.filterwarnings("error")
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def test_GridMatrix_with_supercell_symmetry_grg_false(ph_nacl: Phonopy):
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"""Test of GridMatrix with supercell symmetry.
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