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set mixed_type to True for mixed systems #2428

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Merged
wanghan-iapcm merged 2 commits into from
Mar 25, 2023
Merged

set mixed_type to True for mixed systems #2428

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e52f0e0
set mixed_type to True for mixed systems
njzjz Mar 24, 2023
f680d14
fix reshape
njzjz Mar 25, 2023
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2 changes: 1 addition & 1 deletion deepmd/descriptor/se_atten.py
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Original file line number Diff line number Diff line change
Expand Up @@ -508,7 +508,7 @@ def _compute_dstats_sys_smth(
sysa2 = [0.0 for i in range(self.ntypes)]
for ff in range(nframes):
natoms = real_natoms_vec[ff]
dd_ff = np.reshape(dd_all[ff], [-1, self.ndescrpt * natoms[0]])
dd_ff = np.reshape(dd_all[ff], [-1, self.ndescrpt * natoms_vec[0]])
start_index = 0
for type_i in range(self.ntypes):
end_index = (
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1 change: 1 addition & 0 deletions deepmd/utils/data_system.py
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Expand Up @@ -124,6 +124,7 @@ def __init__(
rule = int(words[1])
self.batch_size = self._make_auto_bs(rule)
elif "mixed" == words[0]:
self.mixed_type = True
self.mixed_systems = True
if len(words) == 2:
rule = int(words[1])
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