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nomad-lab
parser-quasi-harmonic-properties
Commits
05d96102
Commit
05d96102
authored
Jan 25, 2017
by
Hagen-Henrik Kowalski
Browse files
minor bugfix
parent
f139268b
Changes
1
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Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
05d96102
...
...
@@ -60,7 +60,7 @@ if __name__ == '__main__':
material
=
line
.
split
()[
-
3
]
name
=
args
.
mainFileUri
T
,
V
,
alpha
,
B
,
Free
,
cV
=
np
.
loadtxt
(
"Quasi-harmonic_properties.txt"
).
T
cV
=
kBoltzmann
/
JmolToEv
*
cV
cV
=
kBoltzmann
*
cV
cubAtocubm
=
convert_unit_function
(
'angstrom**3'
,
'meter**3'
)
eVpercubAtoJoulespercubm
=
convert_unit_function
(
'eV*angstrom**-3'
,
'joules*meter**-3'
)
eVtoJoules
=
convert_unit_function
(
'eV'
,
'joules'
)
...
...
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