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nomad-lab
nomad-FAIR
Commits
76488bd1
Commit
76488bd1
authored
May 12, 2020
by
Markus Scheidgen
Browse files
Merge branch 'encyclopedia' into 'v0.8.0'
Better handling of missing basis set settings See merge request
!105
parents
dff91c97
9be703a6
Pipeline
#74753
failed with stages
in 41 minutes and 24 seconds
Changes
1
Pipelines
1
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Side-by-side
nomad/normalizing/encyclopedia/basisset.py
View file @
76488bd1
...
...
@@ -168,33 +168,33 @@ class BasisSetExciting(BasisSet):
label
=
group
.
x_exciting_geometry_atom_labels
try
:
muffin_tin_settings
[
"{}_muffin_tin_radius"
.
format
(
label
)]
=
"%.6f"
%
(
group
.
x_exciting_muffin_tin_radius
.
to
(
ureg
.
angstrom
).
magnitude
)
except
KeyError
:
except
Exception
:
muffin_tin_settings
[
"{}_muffin_tin_radius"
.
format
(
label
)]
=
None
try
:
muffin_tin_settings
[
"{}_muffin_tin_points"
.
format
(
label
)]
=
"%d"
%
group
.
x_exciting_muffin_tin_points
except
KeyError
:
except
Exception
:
muffin_tin_settings
[
"{}_muffin_tin_points"
.
format
(
label
)]
=
None
self
.
settings
[
"muffin_tin_settings"
]
=
muffin_tin_settings
except
KeyError
:
except
Exception
:
pass
# Other important method settings
system
=
self
.
_ctx
.
representative_system
try
:
self
.
settings
[
'rgkmax'
]
=
"%.6f"
%
(
system
.
x_exciting_rgkmax
.
magnitude
)
except
KeyError
:
except
Exception
:
pass
try
:
self
.
settings
[
'gkmax'
]
=
"%.6f"
%
(
1e-10
*
system
.
x_exciting_gkmax
.
magnitude
)
except
KeyError
:
except
Exception
:
pass
try
:
self
.
settings
[
'lo'
]
=
"%d"
%
(
system
.
x_exciting_lo
)
except
KeyError
:
except
Exception
:
pass
try
:
self
.
settings
[
'lmaxapw'
]
=
"%d"
%
(
system
.
x_exciting_lmaxapw
)
except
KeyError
:
except
Exception
:
pass
return
self
.
settings
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