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nomad-lab
parser-gaussian
Commits
8fcd1fc2
Commit
8fcd1fc2
authored
8 years ago
by
Rosendo Valero Montero
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Gaussian parser with ground and excited state energies
parent
cf285c82
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parser/parser-gaussian/parser_gaussian.py
+20
-0
20 additions, 0 deletions
parser/parser-gaussian/parser_gaussian.py
with
20 additions
and
0 deletions
parser/parser-gaussian/parser_gaussian.py
+
20
−
0
View file @
8fcd1fc2
...
...
@@ -125,7 +125,11 @@ mainFileDescription = SM(
startReStr
=
r
"
\s*E2 =\s*
"
,
forwardMatch
=
True
,
subMatchers
=
[
<<<<<<<
HEAD
SM
(
r
"
\s*E2 =\s*(?P<x_gaussian_mp2_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P<x_gaussian_mp2_energy__hartree>[-+0-9EeDd.]+)
"
),
=======
SM
(
r
"
\s*E2 =\s*(?P<x_gaussian_mp2_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP2 =\s*(?P<x_gaussian_mp2_energy__hartree>[-+0-9EeDd.]+)
"
),
>>>>>>>
Gaussian
parser
with
ground
and
excited
state
energies
SM
(
r
"
\s*E3=\s*(?P<x_gaussian_mp3_correction_energy__hartree>[-+0-9EeDd.]+)\s*EUMP3=\s*(?P<x_gaussian_mp3_energy__hartree>[-+0-9EeDd.]+)\s*
"
),
SM
(
r
"
\s*E4\(DQ\)=\s*(?P<x_gaussian_mp4dq_correction_energy__hartree>[-+0-9EeDd.]+)\s*UMP4\(DQ\)=\s*(?P<x_gaussian_mp4dq_energy__hartree>[-+0-9EeDd.]+)\s*
"
),
SM
(
r
"
\s*E4\(SDQ\)=\s*(?P<x_gaussian_mp4sdq_correction_energy__hartree>[-+0-9EeDd.]+)\s*UMP4\(SDQ\)=\s*(?P<x_gaussian_mp4sdq_energy__hartree>[-+0-9EeDd.]+)
"
),
...
...
@@ -491,9 +495,13 @@ class GaussianParserContext(object):
Check for convergence of geometry optimization.
"""
# write SCF convergence and reset
<<<<<<<
HEAD
<<<<<<<
HEAD
backend
.
addValue
(
'
x_gaussian_single_configuration_calculation_converged
'
,
self
.
scfConvergence
)
backend
.
addValue
(
'
energy_total
'
,
self
.
scfenergyconverged
[
-
1
])
=======
backend
.
addValue
(
'
single_configuration_calculation_converged
'
,
self
.
scfConvergence
)
>>>>>>>
Gaussian
parser
with
ground
and
excited
state
energies
=======
backend
.
addValue
(
'
single_configuration_calculation_converged
'
,
self
.
scfConvergence
)
>>>>>>>
Gaussian
parser
with
ground
and
excited
state
energies
...
...
@@ -1075,7 +1083,11 @@ class GaussianParserContext(object):
methodreal
=
method2
else
:
for
n
in
range
(
2
,
9
):
<<<<<<<
HEAD
if
method2
[
0
:
n
]
in
methodDict
.
keys
():
=======
if
method2
[
0
:
n
]
in
methodDict
.
keys
():
>>>>>>>
Gaussian
parser
with
ground
and
excited
state
energies
if
method2
[
0
:
n
]
in
xcDict
.
keys
():
method
=
'
DFT
'
methodWrite
=
True
...
...
@@ -1086,7 +1098,11 @@ class GaussianParserContext(object):
if
method2
[
0
:
9
]
==
'
CBSEXTRAP
'
:
method
=
method2
[
0
:
9
]
methodWrite
=
True
<<<<<<<
HEAD
methodreal
=
method2
=======
methodreal
=
method2
>>>>>>>
Gaussian
parser
with
ground
and
excited
state
energies
rest
=
settings
.
split
(
'
/
'
)[
1
].
replace
(
"'"
,
""
).
replace
(
"
]
"
,
""
)
rest
=
rest
.
upper
()
for
x
in
rest
.
split
():
...
...
@@ -1135,7 +1151,11 @@ class GaussianParserContext(object):
basissetWrite
=
True
basissetreal
=
'
6-31
'
+
method2
[
4
:]
slashes
=
settings
.
count
(
'
/
'
)
<<<<<<<
HEAD
if
slashes
>
1
:
=======
if
slashes
>
1
:
>>>>>>>
Gaussian
parser
with
ground
and
excited
state
energies
rest2
=
settings
.
split
()[
1
]
rest2
=
rest2
.
upper
()
for
z
in
rest2
.
split
(
'
/
'
):
...
...
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