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Markus Scheidgen
parser-exciting
Commits
522ed4fa
Commit
522ed4fa
authored
Dec 21, 2016
by
Pardini, Lorenzo (lopa)
Browse files
fixed problem with muffin tin
parent
a8a9caf7
Changes
1
Show whitespace changes
Inline
Side-by-side
parser/parser-exciting/parser_exciting.py
View file @
522ed4fa
...
...
@@ -242,8 +242,8 @@ mainFileDescription = \
SM
(
r
"\s*Species\s*:\s*[0-9]\s*\((?P<x_exciting_geometry_atom_labels>[-a-zA-Z0-9]+)\)"
,
repeats
=
True
,
sections
=
[
"x_exciting_section_atoms_group"
],
subMatchers
=
[
SM
(
r
"\s*muffin-tin radius\s*:\s*(?P<x_exciting_muffin_tin_radius__bohr>[-0-9.]+)"
),
SM
(
r
"\s*# of radial points in muffin-tin\s*:\s*(?P<x_exciting_muffin_tin_points>[-0-9.]+)"
),
SM
(
r
"\s*muffin-tin radius\s*:\s*(?P<x_exciting_muffin_tin_radius__bohr>[-0-9.]+)"
,
repeats
=
True
),
SM
(
r
"\s*# of radial points in muffin-tin\s*:\s*(?P<x_exciting_muffin_tin_points>[-0-9.]+)"
,
repeats
=
True
),
SM
(
startReStr
=
r
"\s*atomic positions\s*\(lattice\)\s*:\s*"
,
subMatchers
=
[
SM
(
r
"\s*(?P<x_exciting_geometry_atom_number>[+0-9]+)\s*:\s*(?P<x_exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)"
,
repeats
=
True
)
...
...
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