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nomad-lab
parser-elk
Commits
14159f66
Commit
14159f66
authored
Aug 03, 2016
by
Pardini, Lorenzo (lopa)
Browse files
fixed small bug in the re
parent
47683a29
Changes
1
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Inline
Side-by-side
parser/parser-elk/parser_elk.py
View file @
14159f66
...
...
@@ -29,13 +29,14 @@ mainFileDescription = \
weak
=
True
,
subMatchers
=
[
SM
(
name
=
"header"
,
startReStr
=
r
"\s*\|\s*Elk version\s*(?P<program_version>[-a-zA-Z0-9]+)\s*started\s*
=
"
,
startReStr
=
r
"\s*\|\s*Elk version\s*(?P<program_version>[-a-zA-Z0-9
\.
]+)\s*started\s*"
,
fixedStartValues
=
{
'program_name'
:
'elk'
,
'program_basis_set_type'
:
'(L)APW+lo'
},
sections
=
[
"section_run"
,
"section_method"
],
subMatchers
=
[
SM
(
name
=
'input'
,
startReStr
=
r
"\|\sGroundi\-state run starting from atomic densities\s\|\s"
,
endReStr
=
r
"\|\sDensity and potential initialised from atomic data\s"
,
startReStr
=
r
"All units are atomic \(Hartree, Bohr, etc.\)\s"
,
# startReStr = r"\|\sGround-state run starting from atomic densities\s\|\s",
# endReStr = r"\|\sDensity and potential initialised from atomic data\s",
sections
=
[
'section_system'
],
subMatchers
=
[
SM
(
r
"\s*Unit cell volume\s*:\s*(?P<x_elk_unit_cell_volume__bohr3>[-0-9.]+)"
),
...
...
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