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nomad-lab
parser-cp2k
Commits
db713caa
Commit
db713caa
authored
May 17, 2016
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
more renames from web_public
parent
cff38ad1
Changes
2
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Inline
Side-by-side
parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
View file @
db713caa
...
...
@@ -23,7 +23,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
subMatchers
=
[
SM
(
" MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom"
,
adHoc
=
self
.
adHoc_cp2k_section_quickstep_atom_information
(),
otherMetaInfo
=
[
"atom_label"
,
"atom_position"
]
otherMetaInfo
=
[
"atom_label
s
"
,
"atom_position
s
"
]
),
SM
(
" SCF WAVEFUNCTION OPTIMIZATION"
,
subMatchers
=
[
...
...
parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
View file @
db713caa
...
...
@@ -30,7 +30,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
subMatchers
=
[
SM
(
" MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom"
,
adHoc
=
self
.
adHoc_cp2k_section_quickstep_atom_information
(),
otherMetaInfo
=
[
"atom_label"
,
"atom_position"
]
otherMetaInfo
=
[
"atom_label
s
"
,
"atom_position
s
"
]
),
SM
(
" SCF WAVEFUNCTION OPTIMIZATION"
,
subMatchers
=
[
...
...
@@ -119,7 +119,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
logger
.
warning
(
"The file containing the forces printed by ENERGY_FORCE calculation could not be found."
)
# Output the number of SCF iterations made
backend
.
addValue
(
"
scf_dft_
number_of_iterations"
,
self
.
scf_iterations
)
backend
.
addValue
(
"number_of_
scf_
iterations"
,
self
.
scf_iterations
)
# Write the references to section_method and section_system
backend
.
addValue
(
'single_configuration_to_calculation_method_ref'
,
self
.
section_method_index
)
...
...
@@ -197,8 +197,8 @@ class CP2KSinglePointParser(MainHierarchicalParser):
# If anything found, push the results to the correct section
if
len
(
coordinates
)
!=
0
:
parser
.
backend
.
addArrayValues
(
"atom_position"
,
coordinates
,
unit
=
"angstrom"
)
parser
.
backend
.
addArrayValues
(
"atom_label"
,
labels
)
parser
.
backend
.
addArrayValues
(
"atom_position
s
"
,
coordinates
,
unit
=
"angstrom"
)
parser
.
backend
.
addArrayValues
(
"atom_label
s
"
,
labels
)
return
wrapper
...
...
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