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nomad-lab
parser-lammps
Commits
80ba04a8
Commit
80ba04a8
authored
8 years ago
by
Adam Fekete
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parent
5eddb31c
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parser/parser-lammps/LammpsTrjParser.py
+0
-26
0 additions, 26 deletions
parser/parser-lammps/LammpsTrjParser.py
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26 deletions
parser/parser-lammps/LammpsTrjParser.py
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View file @
80ba04a8
# encoding=utf8
import
setup_paths
import
logging
...
...
@@ -108,32 +107,7 @@ class LammpsTrjParserContext(object):
def
onClose_section_dos
(
self
,
backend
,
gIndex
,
section
):
"""
Trigger called when section_dos is closed.
Store the parsed values and write them if writeMetaData is True.
"""
# extract energies
dos_energies
=
section
[
'
fhi_aims_dos_energy
'
]
if
dos_energies
is
not
None
:
pass
# self.dos_energies = np.asarray(dos_energies)
# extract dos values
dos_values
=
[]
if
section
[
'
fhi_aims_dos_value_string
'
]
is
not
None
:
for
string
in
section
[
'
fhi_aims_dos_value_string
'
]:
strings
=
string
.
split
()
dos_values
.
append
(
map
(
float
,
strings
))
if
dos_values
:
# need to transpose array since its shape is [number_of_spin_channels,n_dos_values] in the metadata
pass
# self.dos_values = np.transpose(np.asarray(dos_values))
# write metadata only if values were found for both quantities
if
self
.
writeMetaData
:
if
dos_energies
is
not
None
and
dos_values
:
pass
# backend.addArrayValues('dos_energies', self.dos_energies)
# backend.addArrayValues('dos_values', self.dos_values)
def
onClose_section_run
(
self
,
backend
,
gIndex
,
section
):
...
...
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