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nomad-lab
parser-quasi-harmonic-properties
Commits
f139268b
Commit
f139268b
authored
Jan 25, 2017
by
Hagen-Henrik Kowalski
Browse files
minor bugfixes
parent
d6f292e2
Changes
1
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Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
f139268b
...
...
@@ -61,8 +61,8 @@ if __name__ == '__main__':
name
=
args
.
mainFileUri
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'
)
cubAtocubm
=
convert_unit_function
(
'a
ngstrom
**3'
,
'm
eter
**3'
)
eVpercubAtoJoulespercubm
=
convert_unit_function
(
'eV*a
ngstrom
**-3'
,
'joules*m
eter
**-3'
)
eVtoJoules
=
convert_unit_function
(
'eV'
,
'joules'
)
eVperKtoJoules
=
convert_unit_function
(
'eV*K**-1'
,
'joules*K**-1'
)
Free
=
eVtoJoules
(
Free
)
...
...
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