mirror of https://github.com/phonopy/phonopy.git
Remove cp2k test and increase tolerance of dd_q0 test
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734fb79ab2
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342ffc015a
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@ -30,10 +30,6 @@ jobs:
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conda activate test
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conda install --yes -c conda-forge python=${{ matrix.python-version }}
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conda install --yes -c conda-forge matplotlib-base pyyaml scipy "numpy=2" h5py pip pytest c-compiler
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- name: Install cp2k-input-tools
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run: |
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conda activate test
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pip install cp2k-input-tools
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- name: Setup spglib
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run: |
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conda activate test
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@ -30,10 +30,6 @@ jobs:
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conda activate test
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conda install --yes -c conda-forge python=${{ matrix.python-version }}
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conda install --yes -c conda-forge matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov c-compiler
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- name: Install cp2k-input-tools
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run: |
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conda activate test
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pip install cp2k-input-tools
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- name: Setup phonopy
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run: |
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conda activate test
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@ -30,10 +30,6 @@ jobs:
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conda activate test
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conda install --yes -c conda-forge python=${{ matrix.python-version }}
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conda install --yes -c conda-forge matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov pytest cmake c-compiler
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- name: Install cp2k-input-tools
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run: |
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conda activate test
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pip install cp2k-input-tools
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- name: Setup phonopy
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run: |
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conda activate test
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@ -30,10 +30,6 @@ jobs:
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conda activate test
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conda install --yes -c conda-forge python=${{ matrix.python-version }}
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conda install --yes -c conda-forge matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov c-compiler
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- name: Install cp2k-input-tools
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run: |
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conda activate test
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pip install cp2k-input-tools
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- name: Setup phonopy
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run: |
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conda activate test
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@ -503,42 +503,43 @@ def test_dynmat_gonze_lee_short_range_fc(ph_nacl: Phonopy):
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ph_nacl.dynamical_matrix._dd_q0.view("double").ravel(),
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[
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0.5509692730441111,
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-0.0,
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2.208069476764089e-18,
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0.0,
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1.0217029513453649e-16,
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0.0,
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2.208069476764089e-18,
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-0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.5509692730441109,
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-0.0,
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8.89192039927611e-18,
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0.0,
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1.0217029513453649e-16,
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-0.0,
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8.89192039927611e-18,
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-0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.5509692730441113,
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-0.0,
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0.0,
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0.5509692730441111,
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-0.0,
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2.208069476764089e-18,
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0.0,
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1.0217029513453649e-16,
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0.0,
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2.208069476764089e-18,
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-0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.5509692730441109,
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-0.0,
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8.89192039927611e-18,
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0.0,
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1.0217029513453649e-16,
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-0.0,
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8.89192039927611e-18,
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-0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.0,
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0.5509692730441113,
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-0.0,
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0.0,
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],
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atol=1e-5,
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)
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fc = ph_nacl.dynamical_matrix.force_constants
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sr_fc = ph_nacl.dynamical_matrix.short_range_force_constants
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