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Merge pull request #136 from amcadmus/master
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Merge into master on behalf of marian
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amcadmus authored Mar 29, 2021
2 parents a1cb245 + 8f95c6e commit cf4c99b
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Showing 4 changed files with 3,096 additions and 1 deletion.
2 changes: 1 addition & 1 deletion dpdata/vasp/outcar.py
Original file line number Diff line number Diff line change
Expand Up @@ -128,5 +128,5 @@ def analyze_block(lines, ntot, nelm) :
tmp_l = lines[jj]
info = [float(ss) for ss in tmp_l.split()]
coord.append(info[:3])
force.append(info[3:])
force.append(info[3:6])
return coord, cell, energy, force, virial, is_converge
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