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Fix TITEL bugs when reading VASP6's OUTCAR #151

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Merged
amcadmus merged 2 commits into from
May 7, 2021
Merged

Fix TITEL bugs when reading VASP6's OUTCAR #151

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823fa60
Fix TITEL bugs when reading VASP6's OUTCAR
AnguseZhang May 7, 2021
3a91d7a
Fix nelm reading.
AnguseZhang May 7, 2021
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8 changes: 4 additions & 4 deletions dpdata/vasp/outcar.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5,17 +5,17 @@ def system_info (lines, type_idx_zero = False) :
atom_numbs = None
nelm = None
for ii in lines:
if 'TITEL =' in ii :
if 'TITEL' in ii :
# get atom names from POTCAR info, tested only for PAW_PBE ...
_ii=ii.split()[3]
if '_' in _ii:
# for case like : TITEL = PAW_PBE Sn_d 06Sep2000
atom_names.append(_ii.split('_')[0])
else:
atom_names.append(_ii)
elif 'NELM' in ii :
nelm = int(ii.split()[2][:-1])
break;
elif 'NELM' in ii and nelm == None:
# will read only first nelm
nelm = int(ii.split()[2].rstrip(";"))
elif 'ions per type' in ii :
atom_numbs_ = [int(s) for s in ii.split()[4:]]
if atom_numbs is None :
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