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This is an archived project. Repository and other project resources are read-only.
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nomad-lab
parser-orca
Commits
23411d94
Commit
23411d94
authored
8 years ago
by
Alarcon Villaseca, Sebastian (sebas81)
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Checking energy_total
parent
885752c7
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1 changed file
parser/parser-orca/orca_parser.py
+4
-4
4 additions, 4 deletions
parser/parser-orca/orca_parser.py
with
4 additions
and
4 deletions
parser/parser-orca/orca_parser.py
+
4
−
4
View file @
23411d94
...
@@ -231,7 +231,7 @@ def buildSinglePointMatcher():
...
@@ -231,7 +231,7 @@ def buildSinglePointMatcher():
startReStr
=
r
"
\s*SCF ITERATIONS\s*
"
,
startReStr
=
r
"
\s*SCF ITERATIONS\s*
"
,
sections
=
[
"
section_scf_iteration
"
],
sections
=
[
"
section_scf_iteration
"
],
subMatchers
=
[
subMatchers
=
[
SM
(
r
"
\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)
"
,
repeats
=
True
),
SM
(
r
"
\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy_
scf_
_hartree>[-+0-9.eEdD]+)
"
,
repeats
=
True
),
]
]
),
),
# *****************************************************
# *****************************************************
...
@@ -261,13 +261,13 @@ def buildSinglePointMatcher():
...
@@ -261,13 +261,13 @@ def buildSinglePointMatcher():
# Final SCF total Energy:
# Final SCF total Energy:
SM
(
name
=
'
Total Energy
'
,
SM
(
name
=
'
Total Energy
'
,
startReStr
=
r
"
\s*TOTAL SCF ENERGY\s*
"
,
startReStr
=
r
"
\s*TOTAL SCF ENERGY\s*
"
,
sections
=
[
"
section_s
cf_iter
ation
"
],
sections
=
[
"
section_s
ingle_configuration_calcul
ation
"
],
subMatchers
=
[
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:
# Energy Components:
SM
(
name
=
'
Energy Components
'
,
SM
(
name
=
'
Energy Components
'
,
startReStr
=
r
"
\s*Components:\s*
"
,
startReStr
=
r
"
\s*Components:\s*
"
,
sections
=
[
"
section_s
cf_iter
ation
"
],
sections
=
[
"
section_s
ingle_configuration_calcul
ation
"
],
subMatchers
=
[
subMatchers
=
[
SM
(
r
"
\s*Nuclear Repulsion\s*:\s+(?P<x_orca_nuc_repulsion__hartree>[-+0-9.eEdD]+)
"
),
SM
(
r
"
\s*Nuclear Repulsion\s*:\s+(?P<x_orca_nuc_repulsion__hartree>[-+0-9.eEdD]+)
"
),
SM
(
r
"
\s*Electronic Energy\s*:\s+(?P<x_orca_elec_energy__hartree>[-+0-9.eEdD]+)
"
),
SM
(
r
"
\s*Electronic Energy\s*:\s+(?P<x_orca_elec_energy__hartree>[-+0-9.eEdD]+)
"
),
...
...
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