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nomad-lab
parser-lib-atoms
Commits
c161792f
Commit
c161792f
authored
Sep 14, 2016
by
Carl Poelking
Browse files
has_energy_total: boolean bug fix.
parent
d19c933a
Changes
1
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Inline
Side-by-side
parser/parser-lib-atoms/libLibAtomsParser.py
View file @
c161792f
...
...
@@ -326,10 +326,14 @@ class LibAtomsFrame(LibAtomsParser):
self
.
config_type
=
None
def
LoadAseConfig
(
self
,
ase_config
):
self
.
ase_config
=
ase_config
print
(
"INFO"
,
self
.
ase_config
.
info
)
key
=
'energy'
if
key
in
self
.
ase_config
.
info
:
has_energy
=
True
self
.
has_energy
=
True
self
.
energy
=
self
.
ase_config
.
info
[
key
]
else
:
self
.
has_energy
=
True
self
.
energy
=
self
.
ase_config
.
get_total_energy
()
key
=
'config_type'
if
key
in
self
.
ase_config
.
info
:
self
.
has_config_type
=
True
...
...
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