Added yaml_filename attribute that can be set when load phonopy.yaml

This commit is contained in:
Atsushi Togo 2020-05-17 17:03:19 +09:00
parent 54f330b2a4
commit 6d9af4aeab
1 changed files with 7 additions and 2 deletions

View File

@ -92,8 +92,10 @@ class PhonopyYaml(object):
u2p_map
frequency_unit_conversion_factor
version
command_name
yaml_filename
settings
command_name
default_filenames
Methods
-------
@ -131,6 +133,7 @@ class PhonopyYaml(object):
self.u2p_map = None
self.frequency_unit_conversion_factor = None
self.version = None
self.yaml_filename = None
self.settings = {'force_sets': True,
'displacements': True,
@ -146,6 +149,7 @@ class PhonopyYaml(object):
return "\n".join(self.get_yaml_lines())
def read(self, filename):
self.yaml_filename = filename
with open(filename) as infile:
self._load(infile)
@ -285,8 +289,9 @@ class PhonopyYaml(object):
def _supercell_yaml_lines(self):
lines = []
if self.supercell is not None:
s2p_map = getattr(self.primitive, 's2p_map', None)
lines += self._cell_yaml_lines(
self.supercell, "supercell", self.primitive.s2p_map)
self.supercell, "supercell", s2p_map)
lines.append("")
return lines