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nomad-lab
parser-lib-atoms
Commits
c161792f
Commit
c161792f
authored
8 years ago
by
Carl Poelking
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has_energy_total: boolean bug fix.
parent
d19c933a
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parser/parser-lib-atoms/libLibAtomsParser.py
+5
-1
5 additions, 1 deletion
parser/parser-lib-atoms/libLibAtomsParser.py
with
5 additions
and
1 deletion
parser/parser-lib-atoms/libLibAtomsParser.py
+
5
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1
View file @
c161792f
...
@@ -326,10 +326,14 @@ class LibAtomsFrame(LibAtomsParser):
...
@@ -326,10 +326,14 @@ class LibAtomsFrame(LibAtomsParser):
self
.
config_type
=
None
self
.
config_type
=
None
def
LoadAseConfig
(
self
,
ase_config
):
def
LoadAseConfig
(
self
,
ase_config
):
self
.
ase_config
=
ase_config
self
.
ase_config
=
ase_config
print
(
"
INFO
"
,
self
.
ase_config
.
info
)
key
=
'
energy
'
key
=
'
energy
'
if
key
in
self
.
ase_config
.
info
:
if
key
in
self
.
ase_config
.
info
:
has_energy
=
True
self
.
has_energy
=
True
self
.
energy
=
self
.
ase_config
.
info
[
key
]
self
.
energy
=
self
.
ase_config
.
info
[
key
]
else
:
self
.
has_energy
=
True
self
.
energy
=
self
.
ase_config
.
get_total_energy
()
key
=
'
config_type
'
key
=
'
config_type
'
if
key
in
self
.
ase_config
.
info
:
if
key
in
self
.
ase_config
.
info
:
self
.
has_config_type
=
True
self
.
has_config_type
=
True
...
...
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