mirror of https://github.com/phonopy/phonopy.git
Add set_cell method
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@ -171,6 +171,9 @@ class PhonopyYaml(object):
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self._parse_nac_params()
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self._parse_calculator()
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def set_cell(self, cell):
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self.unitcell = cell
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def set_phonon_info(self, phonopy):
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self.unitcell = phonopy.unitcell
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self.primitive = phonopy.primitive
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@ -203,7 +206,11 @@ class PhonopyYaml(object):
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def _header_yaml_lines(self):
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lines = []
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lines.append("%s:" % self.command_name)
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lines.append(" version: %s" % self.version)
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if self.version is None:
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from phonopy.version import __version__
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lines.append(" version: %s" % __version__)
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else:
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lines.append(" version: %s" % self.version)
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if self.calculator:
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lines.append(" calculator: %s" % self.calculator)
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if self.frequency_unit_conversion_factor:
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@ -326,7 +333,10 @@ class PhonopyYaml(object):
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return lines
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def _nac_yaml_lines(self):
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return self._nac_yaml_lines_given_symbols(self.primitive.symbols)
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if self.primitive is None:
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return []
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else:
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return self._nac_yaml_lines_given_symbols(self.primitive.symbols)
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def _nac_yaml_lines_given_symbols(self, symbols):
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lines = []
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