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Remove cp2k test and increase tolerance of dd_q0 test

This commit is contained in:
Atsushi Togo 2024-06-19 10:03:51 +09:00
parent 734fb79ab2
commit 342ffc015a
5 changed files with 25 additions and 40 deletions
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4
.github/workflows/phonopy-pytest-conda-numpy2.yml vendored
View File

@ -30,10 +30,6 @@ jobs:
conda activate test
conda install --yes -c conda-forge python=${{ matrix.python-version }}
conda install --yes -c conda-forge matplotlib-base pyyaml scipy "numpy=2" h5py pip pytest c-compiler
- name: Install cp2k-input-tools
run: |
conda activate test
pip install cp2k-input-tools
- name: Setup spglib
run: |
conda activate test

4
.github/workflows/phonopy-pytest-conda-openmp-site-cfg.yml vendored
View File

@ -30,10 +30,6 @@ jobs:
conda activate test
conda install --yes -c conda-forge python=${{ matrix.python-version }}
conda install --yes -c conda-forge matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov c-compiler
- name: Install cp2k-input-tools
run: |
conda activate test
pip install cp2k-input-tools
- name: Setup phonopy
run: |
conda activate test

4
.github/workflows/phonopy-pytest-conda-openmp.yml vendored
View File

@ -30,10 +30,6 @@ jobs:
conda activate test
conda install --yes -c conda-forge python=${{ matrix.python-version }}
conda install --yes -c conda-forge matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov pytest cmake c-compiler
- name: Install cp2k-input-tools
run: |
conda activate test
pip install cp2k-input-tools
- name: Setup phonopy
run: |
conda activate test

4
.github/workflows/phonopy-pytest-conda.yml vendored
View File

@ -30,10 +30,6 @@ jobs:
conda activate test
conda install --yes -c conda-forge python=${{ matrix.python-version }}
conda install --yes -c conda-forge matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov c-compiler
- name: Install cp2k-input-tools
run: |
conda activate test
pip install cp2k-input-tools
- name: Setup phonopy
run: |
conda activate test

49
test/harmonic/test_dynamical_matrix.py
View File

@ -503,42 +503,43 @@ def test_dynmat_gonze_lee_short_range_fc(ph_nacl: Phonopy):
ph_nacl.dynamical_matrix._dd_q0.view("double").ravel(),
[
0.5509692730441111,
-0.0,
2.208069476764089e-18,
0.0,
1.0217029513453649e-16,
0.0,
2.208069476764089e-18,
-0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.5509692730441109,
-0.0,
8.89192039927611e-18,
0.0,
1.0217029513453649e-16,
-0.0,
8.89192039927611e-18,
-0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.5509692730441113,
-0.0,
0.0,
0.5509692730441111,
-0.0,
2.208069476764089e-18,
0.0,
1.0217029513453649e-16,
0.0,
2.208069476764089e-18,
-0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.5509692730441109,
-0.0,
8.89192039927611e-18,
0.0,
1.0217029513453649e-16,
-0.0,
8.89192039927611e-18,
-0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.0,
0.5509692730441113,
-0.0,
0.0,
],
atol=1e-5,
)
fc = ph_nacl.dynamical_matrix.force_constants
sr_fc = ph_nacl.dynamical_matrix.short_range_force_constants