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nomad-lab
parser-phonopy
Commits
cdcebfd1
Commit
cdcebfd1
authored
Dec 15, 2016
by
Hagen-Henrik Kowalski
Browse files
added flags to specify that band structure and dos are vibrational
parent
bb0a0839
Pipeline
#8956
passed with stage
in 5 minutes and 16 seconds
Changes
2
Pipelines
1
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Inline
Side-by-side
parser/parser-phonopy/Get_Force_Constants.py
View file @
cdcebfd1
...
...
@@ -49,7 +49,6 @@ def parse(name):
Parse
.
addValue
(
"x_phonopy_original_system_ref"
,
Basesystem
)
Parse
.
closeSection
(
"section_system"
,
Supercellsystem
)
method
=
Parse
.
openSection
(
"section_method"
)
Parse
.
addValue
(
"calculation_method_kind"
,
"phononic"
)
Parse
.
addValue
(
"x_phonopy_symprec"
,
sym
)
Parse
.
addValue
(
"x_phonopy_displacement"
,
displacement
)
Parse
.
closeSection
(
"section_method"
,
method
)
...
...
parser/parser-phonopy/PhononModulesNomad.py
View file @
cdcebfd1
...
...
@@ -313,6 +313,7 @@ class Get_Properties():
#### emitting frequencies
skBand
=
Emit
.
openSection
(
"section_k_band"
)
Emit
.
addValue
(
"band_structure_kind"
,
"vibrational"
)
for
i
in
range
(
len
(
freqs
)):
freq
=
np
.
expand_dims
(
freqs
[
i
],
axis
=
0
)
skBands
=
Emit
.
openSection
(
"section_k_band_segment"
)
...
...
@@ -345,6 +346,7 @@ class Get_Properties():
#### emitting density of states
sDos
=
Emit
.
openSection
(
"section_dos"
)
Emit
.
addValue
(
"dos_kind"
,
"vibrational"
)
Emit
.
addArrayValues
(
"dos_values"
,
dos
)
Emit
.
addArrayValues
(
"dos_energies"
,
f
)
Emit
.
closeSection
(
"section_dos"
,
sDos
)
...
...
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