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nomad-lab
parser-orca
Commits
9589bcb3
Commit
9589bcb3
authored
Jun 22, 2017
by
Simoes Brambila, Danilo (brambila)
Browse files
Fixed the acquisition of CI/CCSD calculations
parent
4260d9ec
Changes
1
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Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
9589bcb3
...
...
@@ -594,9 +594,9 @@ def buildCIMatcher():
return
SM
(
name
=
'CI'
,
startReStr
=
r
"\s*ORCA-MATRIX DRIVEN CI\s*"
,
sections
=
[
"section_method"
,
"section_single_configuration_calculation"
],
fixedStartValues
=
{
"electronic_structure_method"
:
"CI"
},
#
fixedStartValues = {
#
"electronic_structure_method": "CI"
#
},
subMatchers
=
[
SM
(
r
"\s*Correlation treatment\s*\.\.\.\s*(?P<electronic_structure_method>[()a-zA-Z0-9.]+)"
),
SM
(
r
"\s*Single excitations\s*\.\.\.\s*(?P<x_orca_single_excitations_on_off>[a-zA-Z]+)"
),
...
...
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