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nomad-lab
parser-gaussian
Commits
bb48b224
Commit
bb48b224
authored
May 17, 2016
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
more renames from web_public
parent
67796b15
Changes
1
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Inline
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parser/parser-gaussian/parser_gaussian.py
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bb48b224
...
...
@@ -92,8 +92,8 @@ class GaussianParserContext(object):
for
i
in
range
(
len
(
xCoord
)):
atom_numbers
[
i
]
=
numbers
[
i
]
atomic_symbols
[
i
]
=
ase
.
data
.
chemical_symbols
[
atom_numbers
[
i
]]
backend
.
addArrayValues
(
"atom_position"
,
atom_positions
)
backend
.
addArrayValues
(
"atom_label"
,
atomic_symbols
)
backend
.
addArrayValues
(
"atom_position
s
"
,
atom_positions
)
backend
.
addArrayValues
(
"atom_label
s
"
,
atomic_symbols
)
# which values to cache or forward (mapping meta name -> CachingLevel)
cachingLevelForMetaName
=
{
...
...
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