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Merged
amcadmus merged 1 commit into from
Jul 18, 2020
+11 −0
Merged

from deepmd for MultiSystems #105

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11 changes: 11 additions & 0 deletions dpdata/system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1485,6 +1485,17 @@ def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) :
set_size = set_size,
prec = prec)

def from_deepmd_raw(self, folder):
for dd in os.listdir(folder):
self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/raw'))
return self

def from_deepmd_npy(self, folder):
for dd in os.listdir(folder):
self.append(LabeledSystem(os.path.join(folder, dd), fmt='deepmd/npy'))
return self


def check_System(data):
keys={'atom_names','atom_numbs','cells','coords','orig','atom_types'}
assert( isinstance(data,dict) )
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