Commit 0ecf79b3 authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

use x_orca_basis_set_atom_labels for basis_set atom label

parent a9ff16e1
......@@ -144,13 +144,13 @@ def buildSinglePointMatcher():
sections = ["section_basis_set"],
subMatchers = [
# Atom labels and basis set:
SM(r"\s*Group\s+[0-9]+\s+Type\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+:\s+(?P<x_orca_basis_set>[0-9a-z]+)\s+contracted\s+to\s+(?P<x_orca_basis_set_contracted>[0-9a-z]+)\s+pattern\s+\{[0-9/]+\}", repeats = True),
SM(r"\s*Group\s+[0-9]+\s+Type\s+(?P<x_orca_basis_set_atom_labels>[a-zA-Z]+)\s+:\s+(?P<x_orca_basis_set>[0-9a-z]+)\s+contracted\s+to\s+(?P<x_orca_basis_set_contracted>[0-9a-z]+)\s+pattern\s+\{[0-9/]+\}", repeats = True),
# Auxiliary basis set information:
SM(name = 'Auxiliary basis set information',
startReStr = r"AUXILIARY BASIS SET INFORMATION\s*",
sections = ["section_basis_set"],
subMatchers = [
SM(r"\s*Group\s+[0-9]+\s+Type\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+:\s+(?P<x_orca_auxiliary_basis_set>[0-9a-z]+)\s+contracted\s+to\s+(?P<x_orca_auxiliary_basis_set_contracted>[0-9a-z]+)\s+pattern\s+\{[0-9/]+\}", repeats = True)
SM(r"\s*Group\s+[0-9]+\s+Type\s+(?P<x_orca_basis_set_atom_labels>[a-zA-Z]+)\s+:\s+(?P<x_orca_auxiliary_basis_set>[0-9a-z]+)\s+contracted\s+to\s+(?P<x_orca_auxiliary_basis_set_contracted>[0-9a-z]+)\s+pattern\s+\{[0-9/]+\}", repeats = True)
]
)
]
......
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