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nomad-lab
parser-molcas
Commits
c01a5053
Commit
c01a5053
authored
Nov 18, 2016
by
Ask Hjorth Larsen
Browse files
fix bug where positions would be defined assuming wrong table layout
parent
d90138cf
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-molcas/main.py
View file @
c01a5053
...
...
@@ -234,8 +234,10 @@ class MolcasContext(object):
def
onClose_section_system
(
self
,
backend
,
gindex
,
section
):
matrix
=
self
.
data
.
pop
(
'coordinates'
)
atom_labels
=
matrix
[:,
1
]
coords
=
matrix
[:,
2
:
5
].
astype
(
float
)
assert
matrix
.
shape
[
1
]
==
4
atom_labels
=
matrix
[:,
0
]
coords
=
matrix
[:,
1
:
4
].
astype
(
float
)
assert
coords
.
shape
[
1
]
==
3
coords
=
convert_unit
(
coords
,
'bohr'
)
backend
.
addArrayValues
(
'atom_labels'
,
atom_labels
)
...
...
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