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nomad-lab
parser-wien2k
Commits
9069c530
Commit
9069c530
authored
Nov 05, 2020
by
Pavel Ondračka
Committed by
Markus Scheidgen
Jan 04, 2021
Browse files
Remove some unused definitions from metainfo
They were all replaced by the generic quantities
parent
bcea07aa
Changes
1
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Inline
Side-by-side
wien2kparser/metainfo/wien2k.py
View file @
9069c530
...
...
@@ -222,24 +222,6 @@ class section_scf_iteration(public.section_scf_iteration):
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_wien2k_spinpolarization'
))
x_wien2k_energy_total
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
unit
=
'joule'
,
description
=
'''
energy total
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_wien2k_energy_total'
))
x_wien2k_fermi_ene
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
unit
=
'joule'
,
description
=
'''
Fermi energy
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_wien2k_fermi_ene'
))
x_wien2k_noe
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
...
...
@@ -752,16 +734,6 @@ class section_method(public.section_method):
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_wien2k_smearing_kind'
))
x_wien2k_smearing_width
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
unit
=
'joule'
,
description
=
'''
specifies the width of the broadening, if efmod is set to ALL, eval specifies the
upper limit of the energy window; in in2
'''
,
a_legacy
=
LegacyDefinition
(
name
=
'x_wien2k_smearing_width'
))
x_wien2k_in2_gmax
=
Quantity
(
type
=
np
.
dtype
(
np
.
float64
),
shape
=
[],
...
...
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