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fix: bugfix (#74)

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njzjz committed Jul 23, 2019
1 parent 6a33df2 commit 3fabc9d5358201bb5416fa77d8c1a558f858bb63
Showing with 2 additions and 2 deletions.
  1. +1 −1 mddatasetbuilder/datasetbuilder.py
  2. +1 −1 setup.py
@@ -348,7 +348,7 @@ def _writestepxyzfile(self, item):
idsum += len(mol_atomid)
idx = np.concatenate(takenatomids)
cutoffatoms = step_atoms[idx]
cutoffatoms[idx == atoma-1].tag = 1
cutoffatoms[np.nonzero(idx == atoma-1)[0][0]].tag = 1
cutoffatoms.wrap(
center=step_atoms[atoma-1].position /
cutoffatoms.get_cell_lengths_and_angles()[0: 3],
@@ -23,7 +23,7 @@
'gaussianrunner>=1.0.20',
'tqdm', 'coloredlogs',
'pybase64', 'lz4',
'dpdata>=0.1'
'dpdata>=0.1.2'
],
entry_points={
'console_scripts': ['datasetbuilder=mddatasetbuilder.datasetbuilder:_commandline',

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