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fix support for deepmd-kit 2.0.2 #207

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Merged
wanghan-iapcm merged 1 commit into from
Oct 15, 2021
Merged

fix support for deepmd-kit 2.0.2 #207

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36 changes: 25 additions & 11 deletions dpdata/system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -661,7 +661,7 @@ def predict(self, dp):

Returns
-------
labeled_sys LabeledSystem
labeled_sys : LabeledSystem
The labeled system.
"""
try:
Expand All @@ -679,19 +679,33 @@ def predict(self, dp):

labeled_sys = LabeledSystem()

for ss in self:
coord = ss['coords'].reshape((-1,1))
if not ss.nopbc:
cell = ss['cells'].reshape((-1,1))
if 'auto_batch_size' not in DeepPot.__init__.__code__.co_varnames:
for ss in self:
coord = ss['coords'].reshape((1, ss.get_natoms()*3))
if not ss.nopbc:
cell = ss['cells'].reshape((1, 9))
else:
cell = None
e, f, v = dp.eval(coord, cell, atype)
data = ss.data
data['energies'] = e.reshape((1, 1))
data['forces'] = f.reshape((1, ss.get_natoms(), 3))
data['virials'] = v.reshape((1, 3, 3))
this_sys = LabeledSystem.from_dict({'data': data})
labeled_sys.append(this_sys)
else:
# since v2.0.2, auto batch size is supported
coord = self.data['coords'].reshape((self.get_nframes(), self.get_natoms()*3))
if not self.nopbc:
cell = self.data['cells'].reshape((self.get_nframes(), 9))
else:
cell = None
e, f, v = dp.eval(coord, cell, atype)
data = ss.data
data['energies'] = e.reshape((1, 1))
data['forces'] = f.reshape((1, -1, 3))
data['virials'] = v.reshape((1, 3, 3))
this_sys = LabeledSystem.from_dict({'data': data})
labeled_sys.append(this_sys)
data = self.data.copy()
data['energies'] = e.reshape((self.get_nframes(), 1))
data['forces'] = f.reshape((self.get_nframes(), self.get_natoms(), 3))
data['virials'] = v.reshape((self.get_nframes(), 3, 3))
labeled_sys = LabeledSystem.from_dict({'data': data})
return labeled_sys

def pick_atom_idx(self, idx, nopbc=None):
Expand Down