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Merge pull request #429 from naik-aakash/gruneisen_api_update 

add filename arg to write yaml for mesh and bs
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Atsushi Togo 2024-09-18 14:21:46 +09:00 committed by GitHub
parent 1cd8cfd41d 484299f532
commit 35ba3927c4
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GPG Key ID: B5690EEEBB952194
1 changed files with 6 additions and 6 deletions
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12
phonopy/api_gruneisen.py
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@ -109,13 +109,13 @@ class PhonopyGruneisen:
self._mesh.get_gruneisen(),
)
def write_yaml_mesh(self):
def write_yaml_mesh(self, filename="gruneisen_mesh.yaml"):
"""Write mesh sampling calculation results to file in yaml."""
self._mesh.write_yaml()
self._mesh.write_yaml(filename=filename)
def write_hdf5_mesh(self):
def write_hdf5_mesh(self, filename="gruneisen_mesh.hdf5"):
"""Write mesh sampling calculation results to file in hdf5."""
self._mesh.write_hdf5()
self._mesh.write_hdf5(filename=filename)
def plot_mesh(
self, cutoff_frequency=None, color_scheme=None, marker="o", markersize=None
@ -159,9 +159,9 @@ class PhonopyGruneisen:
band.get_gruneisen(),
)
def write_yaml_band_structure(self):
def write_yaml_band_structure(self, filename="gruneisen_band.yaml"):
"""Write band structure calculation results to file in yaml."""
self._band_structure.write_yaml()
self._band_structure.write_yaml(filename=filename)
def plot_band_structure(self, epsilon=1e-4, color_scheme=None):
"""Return pyplot of band structure calculation results."""