Commit 41264746 authored by Henning Glawe's avatar Henning Glawe
Browse files

parse cell mass in relax/MD simulations

parent d9497727
......@@ -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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