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nomad-lab
parser-molcas
Commits
e55c0469
Commit
e55c0469
authored
Jan 27, 2019
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
meta 2.0 changes
parent
2d8577d1
Changes
2
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Inline
Side-by-side
parser/parser-molcas/main.py
View file @
e55c0469
...
...
@@ -58,13 +58,13 @@ parser_info = {'name': 'molcas-parser', 'version': '1.0'}
# 'section_method',
# 'section_frame_sequence',
# 'section_sampling_method',
# 'single_configuration_
to_
calculation_method_ref',
# 'single_configuration_calculation_
to_
method_ref',
# 'single_configuration_calculation_to_system_ref',
# 'atom_forces
_
raw
',
# 'frame_sequence_
local
_frames_ref',
# 'frame_sequence_to_sampling_ref',
# 'atom_forces
', #
raw
# 'frame_sequence_
to
_frames_ref',
# 'frame_sequence_to_sampling_
method_
ref',
# '
XC
_functional_name',
# '
xc
_functional_name',
# 'smearing_kind',
# 'smearing_width'
# 'eigenvalues_kpoints',
...
...
@@ -76,7 +76,7 @@ parser_info = {'name': 'molcas-parser', 'version': '1.0'}
# 'band_segm_labels',
# 'dos_energies',
# 'dos_values',
# 'section_
XC
_functionals',
# 'section_
xc
_functionals',
...
...
@@ -107,7 +107,7 @@ class MolcasContext(object):
self
.
last_line
=
None
def
onClose_section_single_configuration_calculation
(
self
,
backend
,
gindex
,
section
):
backend
.
addValue
(
'single_configuration_
to_
calculation_method_ref'
,
backend
.
addValue
(
'single_configuration_calculation_
to_
method_ref'
,
self
.
section_refs
[
'method'
])
backend
.
addValue
(
'single_configuration_calculation_to_system_ref'
,
self
.
section_refs
[
'system'
])
...
...
@@ -224,9 +224,9 @@ class MolcasContext(object):
backend
.
addValue
(
'electronic_structure_method'
,
esm
)
for
xcfunc
in
xc
:
g
=
backend
.
openSection
(
'section_
XC
_functionals'
)
backend
.
addValue
(
'
XC
_functional_name'
,
xcfunc
)
backend
.
closeSection
(
'section_
XC
_functionals'
,
g
)
g
=
backend
.
openSection
(
'section_
xc
_functionals'
)
backend
.
addValue
(
'
xc
_functional_name'
,
xcfunc
)
backend
.
closeSection
(
'section_
xc
_functionals'
,
g
)
if
0
:
...
...
@@ -238,9 +238,9 @@ class MolcasContext(object):
scfname
=
scfnames
[
0
]
if
scfname
==
'SCF'
:
backend
.
addValue
(
'electronic_structure_method'
,
'DFT'
)
g
=
backend
.
openSection
(
'section_
XC
_functionals'
)
backend
.
addValue
(
'
XC
_functional_name'
,
'HF_X'
)
backend
.
closeSection
(
'section_
XC
_functionals'
,
g
)
g
=
backend
.
openSection
(
'section_
xc
_functionals'
)
backend
.
addValue
(
'
xc
_functional_name'
,
'HF_X'
)
backend
.
closeSection
(
'section_
xc
_functionals'
,
g
)
#print(self.current_module_name)
#scftype = section['x_molcas_method_name']
...
...
src/main/scala/eu/nomad_lab/parsers/MolcasParser.scala
View file @
e55c0469
...
...
@@ -49,7 +49,7 @@ object MolcasParser extends SimpleExternalParserGenerator(
"parser-molcas/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/meta.nomadmetainfo.json"
,
"nomad_meta_info/molcas.nomadmetainfo.json"
)
++
DefaultPythonInterpreter
.
commonFiles
(),
dirMap
=
Map
(
...
...
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