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nomad-lab
parser-asap
Commits
4c69a989
Commit
4c69a989
authored
Oct 25, 2016
by
Mikkel Strange
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Plain Diff
velocities is somtimes None
parent
b67cc829
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parser/parser-asap/parser_asap.py
parser/parser-asap/parser_asap.py
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parser/parser-asap/parser_asap.py
View file @
4c69a989
...
...
@@ -85,10 +85,11 @@ def parse(filename):
c
(
f
.
get_positions
(),
'angstrom'
))
p
.
addArrayValues
(
'configuration_periodic_dimensions'
,
f
.
get_pbc
())
p
.
addArrayValues
(
'atom_velocities'
,
c
(
f
.
get_velocities
()
*
units
.
fs
/
units
.
Angstrom
,
'angstrom/femtosecond'
))
if
f
.
get_velocities
()
is
not
None
:
p
.
addArrayValues
(
'atom_velocities'
,
c
(
f
.
get_velocities
()
*
units
.
fs
/
units
.
Angstrom
,
'angstrom/femtosecond'
))
with
o
(
p
,
'section_single_configuration_calculation'
):
mref
=
'single_configuration_to_calculation_method_ref'
sref
=
'single_configuration_calculation_to_system_ref'
...
...
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