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nomad-lab
parser-quasi-harmonic-properties
Commits
99090f61
Commit
99090f61
authored
Jan 27, 2017
by
Hagen-Henrik Kowalski
Browse files
fix
parent
811ce405
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
99090f61
...
...
@@ -32,6 +32,7 @@ def parse(name):
Parse
.
closeSection
(
"section_calculation_to_folder_refs"
,
fref
)
sTD
=
Parse
.
openSection
(
"section_thermodynamical_properties"
)
frameSeq
=
Parse
.
openSection
(
"section_frame_sequence"
)
Parse
.
addArrayValues
(
"frame_sequence_local_frames_ref"
,
np
.
array
([
results
]))
Parse
.
addArrayValues
(
"thermodynamical_property_temperature"
,
T
)
Parse
.
addArrayValues
(
"thermodynamical_property_heat_capacity_C_v"
,
cV
)
Parse
.
addArrayValues
(
"x_qhp_quasi_harmonic_free_energy"
,
Free
)
...
...
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