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Add set_cell method

This commit is contained in:
Atsushi Togo 2020-11-16 14:18:07 +09:00
parent 4759d2ecdc
commit e150388222
1 changed files with 12 additions and 2 deletions
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14
phonopy/interface/phonopy_yaml.py
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@ -171,6 +171,9 @@ class PhonopyYaml(object):
self._parse_nac_params()
self._parse_calculator()
def set_cell(self, cell):
self.unitcell = cell
def set_phonon_info(self, phonopy):
self.unitcell = phonopy.unitcell
self.primitive = phonopy.primitive
@ -203,7 +206,11 @@ class PhonopyYaml(object):
def _header_yaml_lines(self):
lines = []
lines.append("%s:" % self.command_name)
lines.append(" version: %s" % self.version)
if self.version is None:
from phonopy.version import __version__
lines.append(" version: %s" % __version__)
else:
lines.append(" version: %s" % self.version)
if self.calculator:
lines.append(" calculator: %s" % self.calculator)
if self.frequency_unit_conversion_factor:
@ -326,7 +333,10 @@ class PhonopyYaml(object):
return lines
def _nac_yaml_lines(self):
return self._nac_yaml_lines_given_symbols(self.primitive.symbols)
if self.primitive is None:
return []
else:
return self._nac_yaml_lines_given_symbols(self.primitive.symbols)
def _nac_yaml_lines_given_symbols(self, symbols):
lines = []