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nomad-lab
parser-quasi-harmonic-properties
Commits
bbb81fe1
Commit
bbb81fe1
authored
Jan 27, 2017
by
Hagen-Henrik Kowalski
Browse files
bugfixes
parent
99090f61
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
bbb81fe1
...
...
@@ -33,14 +33,15 @@ def parse(name):
sTD
=
Parse
.
openSection
(
"section_thermodynamical_properties"
)
frameSeq
=
Parse
.
openSection
(
"section_frame_sequence"
)
Parse
.
addArrayValues
(
"frame_sequence_local_frames_ref"
,
np
.
array
([
results
]))
sTD
=
Parse
.
openSection
(
"section_thermodynamical_properties"
)
Parse
.
addArrayValues
(
"thermodynamical_property_temperature"
,
T
)
Parse
.
addArrayValues
(
"thermodynamical_property_heat_capacity_C_v"
,
cV
)
Parse
.
addArrayValues
(
"x_qhp_quasi_harmonic_free_energy"
,
Free
)
Parse
.
addArrayValues
(
"x_qhp_quasi_harmonic_bulk_modulus"
,
B
)
Parse
.
addArrayValues
(
"x_qhp_quasi_harmonic_volume"
,
V
)
Parse
.
addArrayValues
(
"x_qhp_quasi_harmonic_thermal_expansion"
,
alpha
)
Parse
.
closeSection
(
"section_frame_sequence"
,
frameSeq
)
Parse
.
closeSection
(
"section_thermodynamical_properties"
,
sTD
)
Parse
.
closeSection
(
"section_frame_sequence"
,
frameSeq
)
Parse
.
closeSection
(
"section_single_configuration_calculation"
,
results
)
Parse
.
closeSection
(
"section_run"
,
sRun
)
Parse
.
finishedParsingSession
(
"ParseSuccess"
,
None
)
...
...
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