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nomad-lab
nomad-FAIR
Commits
8842e4a1
Commit
8842e4a1
authored
Sep 06, 2021
by
Markus Scheidgen
Browse files
Ignored recent ndarray related typing rules in encyclopedia normalizer.
parent
8df58b0b
Pipeline
#109323
passed with stages
in 25 minutes and 45 seconds
Changes
2
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
nomad/normalizing/encyclopedia/material.py
View file @
8842e4a1
...
...
@@ -414,12 +414,12 @@ class MaterialBulkNormalizer(MaterialNormalizer):
self
.
crystal_system
(
bulk
,
sec_symmetry
)
self
.
lattice_vectors_primitive
(
ideal
,
prim_atoms
)
self
.
formula
(
material
,
names
,
counts
)
self
.
formula_reduced
(
material
,
names
,
reduced_counts
)
self
.
formula_reduced
(
material
,
names
,
reduced_counts
)
# type: ignore
self
.
species
(
material
,
names
)
self
.
species_and_counts
(
material
,
names
,
reduced_counts
)
self
.
species_and_counts
(
material
,
names
,
reduced_counts
)
# type: ignore
self
.
has_free_wyckoff_parameters
(
bulk
,
symmetry_analyzer
)
self
.
lattice_parameters
(
ideal
,
std_atoms
)
self
.
material_name
(
material
,
names
,
reduced_counts
)
self
.
material_name
(
material
,
names
,
reduced_counts
)
# type: ignore
self
.
material_classification
(
material
,
sec_system
)
self
.
periodicity
(
ideal
)
self
.
point_group
(
bulk
,
sec_symmetry
)
...
...
@@ -538,9 +538,9 @@ class Material2DNormalizer(MaterialNormalizer):
self
.
lattice_vectors
(
ideal
,
std_atoms
)
self
.
lattice_vectors_primitive
(
ideal
,
prim_atoms
)
self
.
formula
(
material
,
names
,
counts
)
self
.
formula_reduced
(
material
,
names
,
reduced_counts
)
self
.
formula_reduced
(
material
,
names
,
reduced_counts
)
# type: ignore
self
.
species
(
material
,
names
)
self
.
species_and_counts
(
material
,
names
,
reduced_counts
)
self
.
species_and_counts
(
material
,
names
,
reduced_counts
)
# type: ignore
self
.
lattice_parameters
(
ideal
,
std_atoms
,
ideal
.
periodicity
)
...
...
@@ -755,8 +755,8 @@ class Material1DNormalizer(MaterialNormalizer):
self
.
atom_positions
(
ideal
,
std_atoms
)
self
.
lattice_vectors
(
ideal
,
std_atoms
)
self
.
formula
(
material
,
names
,
counts
)
self
.
formula_reduced
(
material
,
names
,
reduced_counts
)
self
.
formula_reduced
(
material
,
names
,
reduced_counts
)
# type: ignore
self
.
species
(
material
,
names
)
self
.
species_and_counts
(
material
,
names
,
reduced_counts
)
self
.
species_and_counts
(
material
,
names
,
reduced_counts
)
# type: ignore
self
.
material_id_1d
(
material
,
std_atoms
)
self
.
lattice_parameters
(
ideal
,
std_atoms
,
ideal
.
periodicity
)
nomad/normalizing/encyclopedia/method.py
View file @
8842e4a1
...
...
@@ -127,12 +127,12 @@ class MethodNormalizer():
atom_positions
=
sec_sys
[
'atom_positions'
]
geom_dict
[
'atom_positions'
]
=
np
.
array2string
(
atom_positions
.
to
(
ureg
.
angstrom
).
magnitude
,
# convert to Angstrom
formatter
=
{
'float_kind'
:
lambda
x
:
"%.6f"
%
x
},
formatter
=
{
'float_kind'
:
lambda
x
:
"%.6f"
%
x
},
# type: ignore
).
replace
(
'
\n
'
,
''
)
cell
=
sec_sys
[
'lattice_vectors'
]
geom_dict
[
'simulation_cell'
]
=
np
.
array2string
(
cell
.
to
(
ureg
.
angstrom
).
magnitude
,
# convert to Angstrom
formatter
=
{
'float_kind'
:
lambda
x
:
"%.6f"
%
x
},
formatter
=
{
'float_kind'
:
lambda
x
:
"%.6f"
%
x
},
# type: ignore
).
replace
(
'
\n
'
,
''
)
param_dict
[
'settings_geometry'
]
=
geom_dict
...
...
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