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set input DeepmdData.type_map to input type_map #924

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Merged
amcadmus merged 1 commit into from
Aug 6, 2021
Merged

set input DeepmdData.type_map to input type_map #924

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3 changes: 1 addition & 2 deletions deepmd/utils/data.py
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Original file line number Diff line number Diff line change
Expand Up @@ -57,8 +57,7 @@ def __init__ (self,
if type_map is not None and self.type_map is not None:
atom_type_ = [type_map.index(self.type_map[ii]) for ii in self.atom_type]
self.atom_type = np.array(atom_type_, dtype = np.int32)
ntypes = len(self.type_map)
self.type_map = type_map[:ntypes]
self.type_map = type_map
# make idx map
self.idx_map = self._make_idx_map(self.atom_type)
# train dirs
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2 changes: 1 addition & 1 deletion source/tests/test_deepmd_data.py
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Expand Up @@ -147,7 +147,7 @@ def test_init_type_map (self) :
self.assertEqual(dd.idx_map[1], 1)
self.assertEqual(dd.atom_type[0], 0)
self.assertEqual(dd.atom_type[1], 1)
self.assertEqual(dd.type_map, ['bar', 'foo'])
self.assertEqual(dd.type_map, ['bar', 'foo', 'tar'])

def test_load_set(self) :
dd = DeepmdData(self.data_name)\
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