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nomad-lab
parser-orca
Commits
6094f1b0
Commit
6094f1b0
authored
Sep 26, 2016
by
Alarcon Villaseca, Sebastian (sebas81)
Browse files
Check little error (empty SM())
parent
d8fa247b
Changes
1
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Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
6094f1b0
...
...
@@ -379,8 +379,7 @@ def buildSinglePointMatcher():
startReStr
=
r
"\s*\*\*\*\s*THE OPTIMIZATION HAS CONVERGED\s*\*\*\*\s*"
,
sections
=
[
"x_orca_final_geometry"
],
subMatchers
=
[
SM
(
r
"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt>[-+0-9.]+)\s+(?P<orca_atom_positions_y_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt>[-+0-9.]+)"
,
repeats
=
True
),
SM
()
SM
(
r
"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt>[-+0-9.]+)\s+(?P<orca_atom_positions_y_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt>[-+0-9.]+)"
,
repeats
=
True
)
]
)
]
...
...
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