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fix bug: cannot set property default_mesh of DeepmdDataSystem #4360

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merged 2 commits into from
Nov 19, 2024
Merged

fix bug: cannot set property default_mesh of DeepmdDataSystem #4360

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9117518
fix bug: cannot set property `default_mesh` o `DeepmdDataSystem`
ChiahsinChu Nov 15, 2024
1e0b4fa
Merge branch 'r2' into devel-setattr
ChiahsinChu Nov 16, 2024
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19 changes: 13 additions & 6 deletions deepmd_utils/utils/data_system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -95,6 +95,7 @@
self.system_dirs = systems
self.nsystems = len(self.system_dirs)
self.data_systems = []
self._default_mesh = None
for ii in self.system_dirs:
self.data_systems.append(
DeepmdData(
Expand Down Expand Up @@ -233,12 +234,18 @@
@lru_cache(maxsize=None)
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def default_mesh(self) -> List[np.ndarray]:
"""Mesh for each system."""
return [
make_default_mesh(
self.data_systems[ii].pbc, self.data_systems[ii].mixed_type
)
for ii in range(self.nsystems)
]
if self._default_mesh is None:
self._default_mesh = [
make_default_mesh(
self.data_systems[ii].pbc, self.data_systems[ii].mixed_type
)
for ii in range(self.nsystems)
]
return self._default_mesh

@default_mesh.setter
def default_mesh(self, value: List[np.ndarray]):
self._default_mesh = value

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def compute_energy_shift(self, rcond=None, key="energy"):
sys_ener = []
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