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nomad-lab
parser-quasi-harmonic-properties
Commits
f9d4aaab
Commit
f9d4aaab
authored
Jan 26, 2017
by
Hagen-Henrik Kowalski
Browse files
replaced springer material
parent
ce95b5de
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
f9d4aaab
...
...
@@ -23,9 +23,7 @@ def parse(name):
sRun
=
Parse
.
openSection
(
"section_run"
)
system
=
Parse
.
openSection
(
"section_system"
)
Parse
.
addValue
(
"spacegroup_3D_number"
,
spacegroup
)
springermat
=
Parse
.
openSection
(
"section_springer_material"
)
Parse
.
addValue
(
"springer_formula"
,
material
)
Parse
.
closeSection
(
"section_springer_material"
,
springermat
)
Parse
.
addValue
(
"x_qhp_formula"
,
material
)
Parse
.
closeSection
(
"section_system"
,
system
)
results
=
Parse
.
openSection
(
"section_single_configuration_calculation"
)
sTD
=
Parse
.
openSection
(
"section_thermodynamical_properties"
)
...
...
@@ -59,8 +57,8 @@ if __name__ == '__main__':
with
open
(
"Quasi-harmonic_properties.txt"
)
as
qh
:
for
line
in
qh
:
if
"Quasi-harmonic"
in
line
:
spacegroup
=
line
.
split
()[
-
1
]
material
=
line
.
split
()[
-
3
]
spacegroup
=
int
(
line
.
split
()[
-
1
]
)
material
=
str
(
line
.
split
()[
-
3
]
)
name
=
args
.
mainFileUri
T
,
V
,
alpha
,
B
,
Free
,
cV
=
np
.
loadtxt
(
"Quasi-harmonic_properties.txt"
).
T
cV
=
kBoltzmann
*
cV
...
...
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