Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
nomad-lab
parser-quasi-harmonic-properties
Commits
239fb338
Commit
239fb338
authored
Jan 29, 2019
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
meta 2.0 changes
parent
da453319
Changes
2
Hide whitespace changes
Inline
Side-by-side
parser/parser-quasi-harmonic-properties/qhp.py
View file @
239fb338
...
...
@@ -24,7 +24,7 @@ from phonopy.units import EvTokJmol, Kb as kBoltzmann
parser_info
=
{
"name"
:
"parser_quasi_harmonic_properties"
,
"version"
:
"1.0"
}
path
=
"../../../../nomad-meta-info/meta_info/nomad_meta_info/quasi
-
harmonic
-
properties.nomadmetainfo.json"
path
=
"../../../../nomad-meta-info/meta_info/nomad_meta_info/quasi
_
harmonic
_
properties.nomadmetainfo.json"
metaInfoPath
=
os
.
path
.
normpath
(
os
.
path
.
join
(
os
.
path
.
dirname
(
os
.
path
.
abspath
(
__file__
)),
path
))
metaInfoEnv
,
warns
=
loadJsonFile
(
filePath
=
metaInfoPath
,
...
...
@@ -53,7 +53,7 @@ def parse(name):
Parse
.
startedParsingSession
(
name
,
parser_info
)
sRun
=
Parse
.
openSection
(
"section_run"
)
system
=
Parse
.
openSection
(
"section_system"
)
Parse
.
addValue
(
"x_qhp_space_group_3
D
_number"
,
spacegroup
)
Parse
.
addValue
(
"x_qhp_space_group_3
d
_number"
,
spacegroup
)
Parse
.
addValue
(
"x_qhp_formula"
,
material
)
Parse
.
closeSection
(
"section_system"
,
system
)
results
=
Parse
.
openSection
(
"section_single_configuration_calculation"
)
...
...
@@ -63,10 +63,10 @@ def parse(name):
#Parse.closeSection("section_calculation_to_calculation_refs", fref)
prep_ref
(
Phonon_path
,
Static_path
,
Parse
,
"source_phonon_calculations"
,
"source_static_calculations"
)
frameSeq
=
Parse
.
openSection
(
"section_frame_sequence"
)
Parse
.
addArrayValues
(
"frame_sequence_
local
_frames_ref"
,
np
.
array
([
results
]))
Parse
.
addArrayValues
(
"frame_sequence_
to
_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
(
"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
)
...
...
src/main/scala/eu/nomad_lab/parsers/QuasiharmonicParser.scala
View file @
239fb338
...
...
@@ -47,8 +47,8 @@ object QhpParser extends SimpleExternalParserGenerator(
"parser-quasi-harmonic-properties/setup_paths.py"
,
"nomad_meta_info/public.nomadmetainfo.json"
,
"nomad_meta_info/common.nomadmetainfo.json"
,
"nomad_meta_info/meta
_types
.nomadmetainfo.json"
,
"nomad_meta_info/quasi
-
harmonic
-
properties.nomadmetainfo.json"
"nomad_meta_info/meta.nomadmetainfo.json"
,
"nomad_meta_info/quasi
_
harmonic
_
properties.nomadmetainfo.json"
)
++
DefaultPythonInterpreter
.
commonFiles
(),
dirMap
=
Map
(
"parser-quasi-harmonic-properties"
->
"parsers/quasi-harmonic-properties/parser/parser-quasi-harmonic-properties"
,
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment