scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

add filename arg to write yaml for mesh and bs

This commit is contained in:
naik-aakash 2024-09-17 15:36:16 +02:00
parent 1cd8cfd41d
commit f7e60ae83e
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
phonopy/api_gruneisen.py
View File

@ -109,9 +109,9 @@ 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):
"""Write mesh sampling calculation results to file in hdf5."""
@ -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."""