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nomad-lab
parser-orca
Commits
0202f38d
Commit
0202f38d
authored
Nov 25, 2016
by
Alarcon Villaseca, Sebastian (sebas81)
Browse files
Check units of atomic positions
parent
6566b4d2
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
0202f38d
...
...
@@ -39,9 +39,9 @@ class OrcaContext(object):
self
.
initialize_values
()
def
onClose_x_orca_atom_positions
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"x_orca_atom_positions_x
__angstrom
"
]
y
=
value
[
"x_orca_atom_positions_y
__angstrom
"
]
z
=
value
[
"x_orca_atom_positions_z
__angstrom
"
]
x
=
value
[
"x_orca_atom_positions_x"
]
y
=
value
[
"x_orca_atom_positions_y"
]
z
=
value
[
"x_orca_atom_positions_z"
]
pos
=
np
.
zeros
((
len
(
x
),
3
),
dtype
=
float
)
pos
[:,
0
]
=
x
pos
[:,
1
]
=
y
...
...
@@ -50,9 +50,9 @@ class OrcaContext(object):
backend
.
addValue
(
"atom_labels"
,
value
[
"x_orca_atom_labels"
])
def
onClose_x_orca_final_geometry
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"x_orca_atom_positions_x_geo_opt
__angstrom
"
]
y
=
value
[
"x_orca_atom_positions_y_geo_opt
__angstrom
"
]
z
=
value
[
"x_orca_atom_positions_z_geo_opt
__angstrom
"
]
x
=
value
[
"x_orca_atom_positions_x_geo_opt"
]
y
=
value
[
"x_orca_atom_positions_y_geo_opt"
]
z
=
value
[
"x_orca_atom_positions_z_geo_opt"
]
pos
=
np
.
zeros
((
len
(
x
),
3
),
dtype
=
float
)
pos
[:,
0
]
=
x
pos
[:,
1
]
=
y
...
...
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