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nomad-lab
parser-quasi-harmonic-properties
Commits
d6f292e2
Commit
d6f292e2
authored
Jan 25, 2017
by
Hagen-Henrik Kowalski
Browse files
minor bugfix
parent
7661ee6a
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
d6f292e2
...
...
@@ -53,13 +53,13 @@ if __name__ == '__main__':
if
args
.
mainFilePath
:
mainDir
=
os
.
path
.
dirname
(
os
.
path
.
dirname
(
os
.
path
.
abspath
(
args
.
mainFilePath
)))
os
.
chdir
(
mainDir
)
with
open
(
"Quasiharmonic_properties.txt"
)
as
qh
:
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
]
name
=
args
.
mainFileUri
T
,
V
,
alpha
,
B
,
Free
,
cV
=
np
.
loadtxt
(
"Quasiharmonic_properties.txt"
)
T
,
V
,
alpha
,
B
,
Free
,
cV
=
np
.
loadtxt
(
"Quasi
-
harmonic_properties.txt"
)
.
T
cV
=
kBoltzmann
/
JmolToEv
*
cV
cubAtocubm
=
convert_unit_function
(
'a**3'
,
'm**3'
)
eVpercubAtoJoulespercubm
=
convert_unit_function
(
'eV*a**-3'
,
'joules*m**-3'
)
...
...
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