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Add function description: apply_type_map #646

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Apr 25, 2024
Merged

Add function description: apply_type_map #646

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9 changes: 9 additions & 0 deletions dpdata/system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -517,6 +517,15 @@ def check_type_map(self, type_map):
self.sort_atom_names(type_map=type_map)

def apply_type_map(self, type_map):
"""Customize the element symbol order and it should maintain order
consistency in dpgen or deepmd-kit. It is especially recommended
for multiple complexsystems with multiple elements.

Parameters
----------
type_map : list
type_map
"""
if type_map is not None and isinstance(type_map, list):
self.check_type_map(type_map)
else:
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