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This is an archived project. Repository and other project resources are read-only.
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nomad-lab
parser-wien2k
Commits
b3ecd039
Commit
b3ecd039
authored
7 years ago
by
Pardini, Lorenzo (lopa)
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added support for older wien2k versions
parent
8086a2af
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2 changed files
parser/parser-wien2k/wien2k_parser.py
+17
-10
17 additions, 10 deletions
parser/parser-wien2k/wien2k_parser.py
src/main/scala/eu/nomad_lab/parsers/Wien2kParser.scala
+1
-1
1 addition, 1 deletion
src/main/scala/eu/nomad_lab/parsers/Wien2kParser.scala
with
18 additions
and
11 deletions
parser/parser-wien2k/wien2k_parser.py
+
17
−
10
View file @
b3ecd039
...
...
@@ -49,9 +49,15 @@ class Wien2kContext(object):
self
.
initialize_values
()
def
onClose_x_wien2k_header
(
self
,
backend
,
gIndex
,
section
):
backend
.
addValue
(
"
program_version
"
,
section
[
"
x_wien2k_version
"
][
0
]
+
"
"
+
section
[
"
x_wien2k_release_date
"
][
0
])
version_check
=
section
[
"
x_wien2k_version
"
]
# riprova = section["x_wien2k_release_date"][0]
# print("prova=",prova," riprova=",riprova)
if
version_check
:
backend
.
addValue
(
"
program_version
"
,
section
[
"
x_wien2k_version
"
][
0
]
+
"
"
+
section
[
"
x_wien2k_release_date
"
][
0
])
else
:
backend
.
addValue
(
"
program_version
"
,
"
Before_wien2k11
"
)
def
onOpen_section_system
(
self
,
backend
,
gIndex
,
section
):
self
.
secSystemIndex
=
gIndex
...
...
@@ -193,20 +199,21 @@ mainFileDescription = SM(
name
=
'
root
'
,
weak
=
True
,
startReStr
=
""
,
sections
=
[
'
section_run
'
,
'
x_wien2k_header
'
],
subMatchers
=
[
SM
(
r
"
\s*:LABEL[0-9]+: using WIEN2k_(?P<x_wien2k_version>[0-9.]+) \(Release (?P<x_wien2k_release_date>[0-9/.]+)\) in
"
),
SM
(
name
=
'
newRun
'
,
startReStr
=
r
"
\s*:LABEL[0-9]+: using WIEN2k_(?:[0-9.]+) \(Release (?:[0-9/.]+)\) in
"
,
# subMatchers=[
# SM(r"\s*:LABEL[0-9]+: using WIEN2k_(?P<x_wien2k_version>[0-9.]+) \(Release (?P<x_wien2k_release_date>[0-9/.]+)\) in ")
# ],
startReStr
=
r
"
\s*:ITE[0-9]+:\s*[0-9]+.\s*ITERATION
"
,
repeats
=
True
,
required
=
True
,
forwardMatch
=
True
,
sections
=
[
'
section_run
'
,
'
section_method
'
,
'
section_system
'
,
'
section_single_configuration_calculation
'
],
sections
=
[
'
section_method
'
,
'
section_system
'
,
'
section_single_configuration_calculation
'
],
fixedStartValues
=
{
'
program_name
'
:
'
WIEN2k
'
,
'
program_basis_set_type
'
:
'
(L)APW+lo
'
},
#, 'program_version': 'Before WIEN2k_11'},
subMatchers
=
[
SM
(
name
=
'
header
'
,
startReStr
=
r
"
\s*:LABEL[0-9]+: using WIEN2k_(?P<x_wien2k_version>[0-9.]+) \(Release (?P<x_wien2k_release_date>[0-9/.]+)\) in
"
,
sections
=
[
"
x_wien2k_header
"
],
fixedStartValues
=
{
'
program_name
'
:
'
WIEN2k
'
,
'
program_basis_set_type
'
:
'
(L)APW+lo
'
}
),
SM
(
name
=
"
scf iteration
"
,
startReStr
=
r
"
\s*:ITE(?P<x_wien2k_iteration_number>[0-9]+):\s*[0-9]*. ITERATION
"
,
sections
=
[
"
section_scf_iteration
"
],
...
...
This diff is collapsed.
Click to expand it.
src/main/scala/eu/nomad_lab/parsers/Wien2kParser.scala
+
1
−
1
View file @
b3ecd039
...
...
@@ -37,7 +37,7 @@ object Wien2kParser extends SimpleExternalParserGenerator(
))
::
Nil
),
mainFileTypes
=
Seq
(
"text/.*"
),
mainFileRe
=
""":
LABEL
[0-9]+:
using WIEN2k_(?<version>[0-9.]+) \(Release (?<release>[0-9/.]+)\) in
"""
.
r
,
mainFileRe
=
""":
ITE
[0-9]+:
1. ITERATION
"""
.
r
,
cmd
=
Seq
(
DefaultPythonInterpreter
.
pythonExe
(),
"${envDir}/parsers/wien2k/parser/parser-wien2k/wien2k_parser.py"
,
"--uri"
,
"${mainFileUri}"
,
"${mainFilePath}"
),
resList
=
Seq
(
...
...
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