Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
nomad-lab
parser-orca
Commits
1b769cf9
Commit
1b769cf9
authored
Nov 11, 2016
by
Alarcon Villaseca, Sebastian (sebas81)
Browse files
Checking energy_total typo
parent
231316fa
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
1b769cf9
...
...
@@ -235,7 +235,7 @@ def buildSinglePointMatcher():
startReStr
=
r
"\s*SCF ITERATIONS\s*"
,
sections
=
[
"section_scf_iteration"
],
subMatchers
=
[
SM
(
r
"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy_
scf_
_hartree>[-+0-9.eEdD]+)"
,
repeats
=
True
),
SM
(
r
"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_
scf_
total_energy__hartree>[-+0-9.eEdD]+)"
,
repeats
=
True
),
]
),
# *****************************************************
...
...
@@ -396,7 +396,7 @@ def buildSinglePointMatcher():
startReStr
=
r
"\s*TOTAL SCF ENERGY\s*"
,
sections
=
[
"section_single_configuration_calculation"
],
subMatchers
=
[
SM
(
r
"\s*Total Energy\s+:\s+(?P<
x_orca_total_
energy__hartree>[-+0-9.eEdD]+)"
),
SM
(
r
"\s*Total Energy\s+:\s+(?P<energy
_total
__hartree>[-+0-9.eEdD]+)"
),
# Energy Components:
SM
(
name
=
'Final energy Components'
,
startReStr
=
r
"\s*Components:\s*"
,
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment