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nomad-lab
parser-quantum-espresso
Commits
41264746
Commit
41264746
authored
Sep 06, 2016
by
Henning Glawe
Browse files
parse cell mass in relax/MD simulations
parent
d9497727
Changes
1
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parser/parser-quantum-espresso/parser_quantum_espresso.py
View file @
41264746
...
...
@@ -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*$"
),
...
...
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