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dpdata/plugins/abacus.py

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Original file line numberDiff line numberDiff line change
@@ -65,6 +65,9 @@ def register_mag_data(data):
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deepmd_name="force_mag",
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)
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dpdata.LabeledSystem.register_data_type(dt)
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def register_move_data(data):
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if "move" in data:
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dt = DataType(
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"move",
@@ -84,6 +87,7 @@ class AbacusSCFFormat(Format):
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def from_labeled_system(self, file_name, **kwargs):
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data = dpdata.abacus.scf.get_frame(file_name)
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register_mag_data(data)
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register_move_data(data)
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return data
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@@ -95,6 +99,7 @@ class AbacusMDFormat(Format):
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def from_labeled_system(self, file_name, **kwargs):
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data = dpdata.abacus.md.get_frame(file_name)
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register_mag_data(data)
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register_move_data(data)
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return data
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@@ -106,4 +111,5 @@ class AbacusRelaxFormat(Format):
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def from_labeled_system(self, file_name, **kwargs):
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data = dpdata.abacus.relax.get_frame(file_name)
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register_mag_data(data)
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register_move_data(data)
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return data

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