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nomad-lab
parser-orca
Commits
8a01b134
Commit
8a01b134
authored
Sep 28, 2016
by
Sebastian Alarcon Villaseca
Browse files
Checking brackets errors
parent
6094f1b0
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
8a01b134
...
...
@@ -127,12 +127,12 @@ def build_OrcaMainFileSimpleMatcher():
return
SM
(
name
=
'root'
,
weak
=
True
,
startReStr
=
r
"\s*\* O R C A \*\s"
,
startReStr
=
r
"\s*\* O R C A \*\s
*
"
,
forwardMatch
=
True
,
sections
=
[
"section_run"
],
subMatchers
=
[
SM
(
name
=
'ProgramHeader'
,
startReStr
=
r
"\s*\* O R C A \*\s"
,
startReStr
=
r
"\s*\* O R C A \*\s
*
"
,
subMatchers
=
[
SM
(
r
"\s*Program Version\s*(?P<program_version>[0-9a-zA-Z_.]*)"
),
SM
(
r
" *\(\$Date\: *(?P<orca_program_compilation_date>[0-9/]+) at (?P<orca_program_compilation_time>[0-9:]+)"
)
...
...
@@ -151,7 +151,7 @@ def buildSinglePointMatcher():
subMatchers
=
[
# Get atomic positions:
SM
(
name
=
'Atomic Coordinates'
,
startReStr
=
r
"CARTESIAN COORDINATES (ANGSTROEM)\s*"
,
startReStr
=
r
"CARTESIAN COORDINATES
\
(ANGSTROEM
\
)\s*"
,
sections
=
[
"x_orca_atom_positions"
],
subMatchers
=
[
SM
(
r
"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x>[-+0-9.]+)\s+(?P<orca_atom_positions_y>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z>[-+0-9.]+)"
,
repeats
=
True
)
...
...
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