mirror of https://github.com/phonopy/phonopy.git
Added yaml_filename attribute that can be set when load phonopy.yaml
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@ -92,8 +92,10 @@ class PhonopyYaml(object):
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u2p_map
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frequency_unit_conversion_factor
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version
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command_name
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yaml_filename
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settings
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command_name
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default_filenames
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Methods
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-------
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@ -131,6 +133,7 @@ class PhonopyYaml(object):
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self.u2p_map = None
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self.frequency_unit_conversion_factor = None
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self.version = None
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self.yaml_filename = None
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self.settings = {'force_sets': True,
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'displacements': True,
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@ -146,6 +149,7 @@ class PhonopyYaml(object):
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return "\n".join(self.get_yaml_lines())
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def read(self, filename):
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self.yaml_filename = filename
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with open(filename) as infile:
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self._load(infile)
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@ -285,8 +289,9 @@ class PhonopyYaml(object):
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def _supercell_yaml_lines(self):
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lines = []
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if self.supercell is not None:
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s2p_map = getattr(self.primitive, 's2p_map', None)
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lines += self._cell_yaml_lines(
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self.supercell, "supercell", self.primitive.s2p_map)
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self.supercell, "supercell", s2p_map)
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lines.append("")
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return lines
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