Merge branch 'master' of https://github.com/jwz360/dpdata

njzjz · Oct 8, 2020 · cab15e4 · cab15e4
2 parents a7f5811 + 7381600
commit cab15e4
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Showing 5 changed files with 2,107 additions and 2 deletions.
diff --git a/dpdata/ase/db.py b/dpdata/ase/db.py
@@ -17,7 +17,6 @@ def get_frames(fname, begin=0, step=1):
     atom_numbs = [chemical_symbols.count(i) for i in atom_names]
     atom_types = np.array([atom_names.index(i) for i in chemical_symbols])
 
-
     all_coords = []
     all_cells = []
     all_energies = []

diff --git a/setup.py b/setup.py
@@ -38,7 +38,8 @@
               'dpdata/pwmat', 
               'dpdata/amber',
               'dpdata/fhi_aims',
-              'dpdata/gromacs'
+              'dpdata/gromacs',
+              'dpdata/ase'
     ],
     package_data={'dpdata':['*.json']},
     classifiers=[