From 412647466193f7c49a27827974c7f4898dd7bff6 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Tue, 6 Sep 2016 14:12:34 +0200
Subject: [PATCH] parse cell mass in relax/MD simulations
---
parser/parser-quantum-espresso/parser_quantum_espresso.py | 3 +++
1 file changed, 3 insertions(+)
diff --git a/parser/parser-quantum-espresso/parser_quantum_espresso.py b/parser/parser-quantum-espresso/parser_quantum_espresso.py
index a7dbafc..73d45bc 100644
--- a/parser/parser-quantum-espresso/parser_quantum_espresso.py
+++ b/parser/parser-quantum-espresso/parser_quantum_espresso.py
@@ -825,6 +825,9 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
),
],
),
+ SM(name='cell_mass',
+ startReStr=r"\s*cell mass =\s*(?P<x_qe_md_cell_mass>" + RE_f + r")\s*AMU/\(a\.u\.\)\^2",
+ ),
SM(name='nsymm',
startReStr=(r"\s*(?P<x_qe_nsymm>\d+)\s*Sym\.\s*Ops\.\s*[\(,]\s*(?P<x_qe_t_symm_inversion>\S+) inversion\s*[\),]\s*(?:found)?\s*"
r"(?:\(\s*(?P<x_qe_nsymm_with_fractional_translation>\d+)\s*have fractional translation\s*\))?\s*$"),
--
GitLab