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avoid modifying appended system #483

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Merged
wanghan-iapcm merged 2 commits into from
Jun 22, 2023
Merged

avoid modifying appended system #483

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820a162
avoid modifying appended system
njzjz Jun 13, 2023
663d9e8
Update system.py
njzjz Jun 13, 2023
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8 changes: 7 additions & 1 deletion dpdata/system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -521,17 +521,21 @@ def append(self, system):
return False
elif not len(self.data["atom_numbs"]):
# this system is non-converged but the system to append is converged
self.data = system.data
self.data = system.data.copy()
return False
if system.uniq_formula != self.uniq_formula:
raise RuntimeError(
f"systems with inconsistent formula could not be append: {self.uniq_formula} v.s. {system.uniq_formula}"
)
if system.data["atom_names"] != self.data["atom_names"]:
# prevent original system to be modified
system = system.copy()
# allow to append a system with different atom_names order
system.sort_atom_names()
self.sort_atom_names()
if (system.data["atom_types"] != self.data["atom_types"]).any():
# prevent original system to be modified
system = system.copy()
# allow to append a system with different atom_types order
system.sort_atom_types()
self.sort_atom_types()
Expand Down Expand Up @@ -1440,6 +1444,8 @@ def append(self, *systems):
def __append(self, system):
if not system.formula:
return
# prevent changing the original system
system = system.copy()
self.check_atom_names(system)
formula = system.formula
if formula in self.systems:
Expand Down