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nomad-lab
nomad-FAIR
Commits
9be703a6
Commit
9be703a6
authored
May 07, 2020
by
Lauri Himanen
Browse files
Better handling of missing basis set settings.
parent
68f6b652
Pipeline
#74479
passed with stages
in 26 minutes and 56 seconds
Changes
1
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
nomad/normalizing/encyclopedia/basisset.py
View file @
9be703a6
...
...
@@ -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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