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Implement new phono3py-yaml format for type2 dataset

This commit is contained in:
Atsushi Togo 2024-05-26 12:11:15 +02:00
parent 247b84f695
commit 6524c467db
1 changed files with 5 additions and 5 deletions
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10
phono3py/interface/phono3py_yaml.py
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@ -42,8 +42,8 @@ from typing import TYPE_CHECKING, Optional
import numpy as np import numpy as np
from phonopy.interface.phonopy_yaml import ( from phonopy.interface.phonopy_yaml import (
PhonopyYaml, PhonopyYaml,
PhonopyYamlDumper, PhonopyYamlDumperBase,
PhonopyYamlLoader, PhonopyYamlLoaderBase,
load_yaml, load_yaml,
phonopy_yaml_property_factory, phonopy_yaml_property_factory,
) )
@ -82,7 +82,7 @@ class Phono3pyYamlData:
phonon_primitive: Optional[Primitive] = None phonon_primitive: Optional[Primitive] = None
class Phono3pyYamlLoader(PhonopyYamlLoader): class Phono3pyYamlLoader(PhonopyYamlLoaderBase):
"""Phono3pyYaml loader.""" """Phono3pyYaml loader."""
def __init__( def __init__(
@ -168,7 +168,7 @@ class Phono3pyYamlLoader(PhonopyYamlLoader):
self._data.dataset = dataset self._data.dataset = dataset
# This case should work only for v2.2 or later. # This case should work only for v2.2 or later.
if self._data.dataset is None and "displacements" in self._yaml: if self._data.dataset is None:
self._data.dataset = self._get_dataset(self._data.supercell) self._data.dataset = self._get_dataset(self._data.supercell)
def _parse_fc3_dataset_type1(self, natom): def _parse_fc3_dataset_type1(self, natom):
@ -263,7 +263,7 @@ class Phono3pyYamlLoader(PhonopyYamlLoader):
return disp2_id return disp2_id
class Phono3pyYamlDumper(PhonopyYamlDumper): class Phono3pyYamlDumper(PhonopyYamlDumperBase):
"""Phono3pyYaml dumper.""" """Phono3pyYaml dumper."""
_default_dumper_settings = { _default_dumper_settings = {