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nomad-lab
parser-molcas
Commits
14a38b8b
Commit
14a38b8b
authored
Mar 19, 2020
by
Markus Scheidgen
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Added metainfo python code.
parent
da34ee2d
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molcasparser/metainfo/__init__.py
molcasparser/metainfo/__init__.py
+13
-0
molcasparser/metainfo/molcas.py
molcasparser/metainfo/molcas.py
+134
-0
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molcasparser/metainfo/__init__.py
0 → 100644
View file @
14a38b8b
import
sys
from
nomad.metainfo
import
Environment
from
nomad.metainfo.legacy
import
LegacyMetainfoEnvironment
import
molcasparser.metainfo.molcas
import
nomad.datamodel.metainfo.common
import
nomad.datamodel.metainfo.public
import
nomad.datamodel.metainfo.general
m_env
=
LegacyMetainfoEnvironment
()
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'molcasparser.metainfo.molcas'
].
m_package
)
# type: ignore
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'nomad.datamodel.metainfo.common'
].
m_package
)
# type: ignore
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'nomad.datamodel.metainfo.public'
].
m_package
)
# type: ignore
m_env
.
m_add_sub_section
(
Environment
.
packages
,
sys
.
modules
[
'nomad.datamodel.metainfo.general'
].
m_package
)
# type: ignore
molcasparser/metainfo/molcas.py
0 → 100644
View file @
14a38b8b
import
numpy
as
np
# pylint: disable=unused-import
import
typing
# pylint: disable=unused-import
from
nomad.metainfo
import
(
# pylint: disable=unused-import
MSection
,
MCategory
,
Category
,
Package
,
Quantity
,
Section
,
SubSection
,
SectionProxy
,
Reference
)
from
nomad.metainfo.legacy
import
LegacyDefinition
from
nomad.datamodel.metainfo
import
public
m_package
=
Package
(
name
=
'molcas_nomadmetainfo_json'
,
description
=
'None'
,
a_legacy
=
LegacyDefinition
(
name
=
'molcas.nomadmetainfo.json'
))
class
x_molcas_section_frequency
(
MSection
):
'''
Section for Molcas frequency (symmetry, frequency, intensity)
'''
m_def
=
Section
(
validate
=
False
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_section_frequency'
))
x_molcas_frequency_value
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Molcas frequency value
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_frequency_value'
))
x_molcas_imaginary_frequency_value
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Molcas imaginary frequency value
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_imaginary_frequency_value'
))
x_molcas_frequency_intensity
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Molcas intensity value
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_frequency_intensity'
))
x_molcas_frequency_symmetry
=
Quantity
(
type
=
str
,
shape
=
[],
description
=
'''
Molcas symmetry for frequencies
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_frequency_symmetry'
))
class
x_molcas_section_basis
(
MSection
):
'''
Section for Molcas basis sets
'''
m_def
=
Section
(
validate
=
False
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_section_basis'
))
x_molcas_basis_atom_label
=
Quantity
(
type
=
str
,
shape
=
[],
description
=
'''
Molcas basis set atom label.
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_basis_atom_label'
))
x_molcas_basis_name
=
Quantity
(
type
=
str
,
shape
=
[],
description
=
'''
Molcas basis set name. Repeated strings of '.' are compressed to a single '.'.
Any leading or trailing '.' are stripped.
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_basis_name'
))
class
section_method
(
public
.
section_method
):
m_def
=
Section
(
validate
=
False
,
extends_base_section
=
True
,
a_legacy
=
LegacyDefinition
(
name
=
'section_method'
))
x_molcas_method_name
=
Quantity
(
type
=
str
,
shape
=
[],
description
=
'''
Molcas method name (without UHF; see x_molcas_uhf)
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_method_name'
))
x_molcas_uhf
=
Quantity
(
type
=
bool
,
shape
=
[],
description
=
'''
If the Molcas method is UHF.
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_uhf'
))
x_molcas_section_basis
=
SubSection
(
sub_section
=
SectionProxy
(
'x_molcas_section_basis'
),
repeats
=
True
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_section_basis'
))
class
section_single_configuration_calculation
(
public
.
section_single_configuration_calculation
):
m_def
=
Section
(
validate
=
False
,
extends_base_section
=
True
,
a_legacy
=
LegacyDefinition
(
name
=
'section_single_configuration_calculation'
))
x_molcas_slapaf_grad_norm
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Molcas slapaf (geometry optimization) grad (force) norm
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_slapaf_grad_norm'
))
x_molcas_slapaf_grad_max
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
description
=
'''
Molcas slapaf (geometry optimization) grad (force) max
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_slapaf_grad_max'
))
x_molcas_section_frequency
=
SubSection
(
sub_section
=
SectionProxy
(
'x_molcas_section_frequency'
),
repeats
=
True
,
a_legacy
=
LegacyDefinition
(
name
=
'x_molcas_section_frequency'
))
m_package
.
__init_metainfo__
()
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