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Move current type2 dataset yaml parser into a method

This commit is contained in:
Atsushi Togo 2024-05-25 22:05:55 +02:00
parent 89432ab47e
commit 070fc5dfcf
1 changed files with 17 additions and 4 deletions
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21
phonopy/interface/phonopy_yaml.py
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@ -236,6 +236,23 @@ class PhonopyYamlLoader:
return dataset
def _parse_force_sets_type2(self, key_prefix=""):
key = f"{key_prefix}displacements"
if isinstance(self._yaml[key][0][0], dict):
dataset = self._parse_force_sets_type2_lagacy_format(key_prefix=key_prefix)
if "supercell_energies" in self._yaml:
dataset["supercell_energies"] = np.array(
self._yaml[f"{key_prefix}supercell_energies"], dtype="double"
)
return dataset
def _parse_force_sets_type2_lagacy_format(self, key_prefix=""):
"""Parse displacements and forces in legacy format.
This is the format <= v2.23.1.
"""
key = f"{key_prefix}displacements"
nsets = len(self._yaml[key])
natom = len(self._yaml[key][0])
@ -255,10 +272,6 @@ class PhonopyYamlLoader:
dataset = {"forces": forces, "displacements": displacements}
else:
dataset = {"displacements": displacements}
if "supercell_energies" in self._yaml:
dataset["supercell_energies"] = np.array(
self._yaml[f"{key_prefix}supercell_energies"], dtype="double"
)
return dataset
def _parse_nac(self):