Skip to content

bug_fix | read "nelm" | compatible with vasp6 format change #239

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
wanghan-iapcm merged 9 commits into from
Feb 10, 2022
Merged

bug_fix | read "nelm" | compatible with vasp6 format change #239

Changes from all commits
Commits
Show all changes
9 commits
Select commit Hold shift + click to select a range
1d1084d
Merge pull request #216 from amcadmus/master
wanghan-iapcm Nov 14, 2021
6569780
Merge branch 'master' into devel
Nov 17, 2021
f242cbe
Merge pull request #221 from amcadmus/master
wanghan-iapcm Nov 17, 2021
c377f85
Merge remote-tracking branch 'upstream/devel' into devel
Nov 23, 2021
306172d
Merge pull request #228 from amcadmus/master
wanghan-iapcm Nov 23, 2021
4fc6be0
Update outcar.py
Vibsteamer Jan 19, 2022
ccdd31e
bug_fix | read "nelm" | compatible with vasp6
Vibsteamer Jan 21, 2022
13968cb
Apply suggestions from code review
Vibsteamer Feb 9, 2022
68d9578
Apply suggestions from code review
Vibsteamer Feb 9, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
12 changes: 8 additions & 4 deletions dpdata/vasp/outcar.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,10 +1,12 @@
import numpy as np
import re

def system_info (lines, type_idx_zero = False) :
atom_names = []
atom_numbs = None
nelm = None
for ii in lines:
for ii in lines:
ii_word_list=ii.split()
if 'TITEL' in ii :
# get atom names from POTCAR info, tested only for PAW_PBE ...
_ii=ii.split()[3]
Expand All @@ -13,9 +15,11 @@ def system_info (lines, type_idx_zero = False) :
atom_names.append(_ii.split('_')[0])
else:
atom_names.append(_ii)
elif 'NELM' in ii and nelm == None:
# will read only first nelm
nelm = int(ii.split()[2].rstrip(";"))
#a stricker check for "NELM"; compatible with distingct formats in different versions(6 and older, newers_expect-to-work) of vasp
elif nelm is None:
m = re.search(r'NELM\s*=\s*(\d+)', ii)
if m:
nelm = int(m.group(1))
elif 'ions per type' in ii :
atom_numbs_ = [int(s) for s in ii.split()[4:]]
if atom_numbs is None :
Expand Down