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nomad-lab
parser-siesta
Commits
5b1c4bf1
Commit
5b1c4bf1
authored
Sep 15, 2016
by
Ask Hjorth Larsen
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make sure to add all stored data
parent
f76455c8
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parser/parser-siesta/main.py
parser/parser-siesta/main.py
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parser/parser-siesta/main.py
View file @
5b1c4bf1
...
...
@@ -376,6 +376,19 @@ class SiestaContext(object):
data
=
self
.
data
meta
=
self
.
system_meta
latvec
=
data
.
pop
(
'block_lattice_vectors'
,
None
)
if
latvec
is
not
None
:
latvec
=
latvec
.
astype
(
float
)
size
=
self
.
special_input_vars
[
'LatticeConstant'
]
size
,
unit
=
size
.
split
()
#assert unit == 'ang', unit
unit
=
{
'ang'
:
'angstrom'
,
'Bohr'
:
'bohr'
}[
unit
]
size
=
float
(
size
)
size
=
convert_unit
(
size
,
unit
)
meta
[
'simulation_cell'
]
=
latvec
*
size
cell
=
data
.
pop
(
'outcell_ang'
,
None
)
cell2
=
data
.
pop
(
'auto_unit_cell_ang'
,
None
)
if
cell2
is
not
None
:
...
...
@@ -426,6 +439,8 @@ class SiestaContext(object):
for
key
,
value
in
meta
.
items
():
backend
.
addArrayValues
(
key
,
value
)
assert
len
(
self
.
data
)
==
0
,
self
.
data
def
onClose_section_run
(
self
,
backend
,
gindex
,
section
):
pass
...
...
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