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nomad-lab
parser-quasi-harmonic-properties
Commits
811ce405
Commit
811ce405
authored
Jan 27, 2017
by
Hagen-Henrik Kowalski
Browse files
bugfix
parent
efe8c3d9
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
811ce405
...
...
@@ -26,17 +26,19 @@ def parse(name):
Parse
.
addValue
(
"x_qhp_formula"
,
material
)
Parse
.
closeSection
(
"section_system"
,
system
)
results
=
Parse
.
openSection
(
"section_single_configuration_calculation"
)
sTD
=
Parse
.
openSection
(
"section_thermodynamical_properties"
)
fref
=
Parse
.
openSection
(
"section_calculation_to_folder_refs"
)
Parse
.
addValue
(
"calculation_to_folder_kind"
,
"folder_containing_calculations"
)
Parse
.
addValue
(
"calculation_to_folder_external_url"
,
refname
)
Parse
.
closeSection
(
"section_calculation_to_folder_refs"
,
fref
)
sTD
=
Parse
.
openSection
(
"section_thermodynamical_properties"
)
frameSeq
=
Parse
.
openSection
(
"section_frame_sequence"
)
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_single_configuration_calculation"
,
results
)
Parse
.
closeSection
(
"section_run"
,
sRun
)
...
...
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