From b6b2b661b29e363c41428a27ede19dcde77f63c9 Mon Sep 17 00:00:00 2001
From: Alvin Noe Ladines <ladinesalvinnoe@gmail.com>
Date: Wed, 3 Mar 2021 16:07:44 +0100
Subject: [PATCH] Fixed issue of atom labels not read from OUTCAR
---
vaspparser/vasp_parser.py | 14 ++++++++++++++
1 file changed, 14 insertions(+)
diff --git a/vaspparser/vasp_parser.py b/vaspparser/vasp_parser.py
index 09d7f50..b4b51a0 100644
--- a/vaspparser/vasp_parser.py
+++ b/vaspparser/vasp_parser.py
@@ -634,6 +634,20 @@ class VASPOutcar(Parser):
ions = [ions] if isinstance(ions, int) else ions
mass_valence = self.parser.get('mass_valence', [])
if len(ions) != len(species):
+ # get it from POSCAR
+ path = os.path.join(self.parser.maindir, 'POSCAR%s' % os.path.basename(
+ self.parser.mainfile).strip('OUTCAR'))
+ path = path if os.path.isfile(path) else os.path.join(
+ self.parser.maindir, 'POSCAR')
+ with open(path) as f:
+ for _ in range(7):
+ line = f.readline()
+ try:
+ ions = [int(n) for n in line.split()]
+ except Exception:
+ pass
+ if len(ions) != len(species):
+ self.parser.logger.error('Inconsistent number of ions and species.')
return self._atom_info
self._atom_info['n_atoms'] = sum(ions)
--
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