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nomad-lab
nomad-FAIR
Commits
de6f3c7d
Commit
de6f3c7d
authored
Mar 20, 2019
by
Daniel Speckhard
Browse files
Added Turbomole parser, not working.
parent
607c2ef4
Pipeline
#45586
failed with stages
in 33 minutes and 29 seconds
Changes
8
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1
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.gitmodules
View file @
de6f3c7d
...
...
@@ -97,3 +97,6 @@
[submodule "dependencies/parsers/gamess"]
path = dependencies/parsers/gamess
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-gamess
[submodule "dependencies/parsers/turbomole"]
path = dependencies/parsers/turbomole
url = https://gitlab.mpcdf.mpg.de/nomad-lab/parser-turbomole
.vscode/launch.json
View file @
de6f3c7d
...
...
@@ -207,6 +207,16 @@
"-sv"
,
"tests/test_normalizing.py::test_normalizer[parsers/gulp-tests/data/parsers/gulp/example6.got]"
]
},
{
"name"
:
"Turbomole Normalizer"
,
"type"
:
"python"
,
"request"
:
"launch"
,
"cwd"
:
"${workspaceFolder}"
,
"program"
:
"${workspaceFolder}/.pyenv/bin/pytest"
,
"args"
:
[
"-sv"
,
"tests/test_normalizing.py::test_normalizer[parsers/turbomole-tests/data/parsers/turbomole/acrolein.out]"
]
},
{
"name"
:
"Python: Current File"
,
"type"
:
"python"
,
...
...
gulp
@
3b199d1f
Compare
ceb9a09e
...
3b199d1f
Subproject commit
ceb9a09e031016b0fc366667d79c9b44ea8a5c7f
Subproject commit
3b199d1f17f9cdf94e08fc5a3b46e2895147463d
siesta
@
7505b8b1
Compare
63c52686
...
7505b8b1
Subproject commit
63c5268677f9dfd6a75ee5a8816778975c97109f
Subproject commit
7505b8b16035ec22025875bb6dfbe22f812ddcdd
turbomole
@
1ee9e073
Subproject commit 1ee9e073c014203efbe7d54acfaa20522c263aeb
nomad/parsing/__init__.py
View file @
de6f3c7d
...
...
@@ -351,9 +351,14 @@ parsers = [
r
'\s*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s*'
r
'\s*\*\s*GAMESS VERSION =\s*(.*)\*\s*'
r
'\s*\*\s*FROM IOWA STATE UNIVERSITY\s*\*\s*'
)
),
LegacyParser
(
name
=
'parsers/turbomole'
,
parser_class_name
=
'turbomoleparser.TurbomoleParser'
,
mainfile_contents_re
=
(
r
'\s*(P?<progr>[a-zA-z0-9_]+)\s*(?:\([^()]+\))\s*:\s*TURBOMOLE\s*(P?<version>.*)'
r
'\s*Copyright \(C\) [0-9]+ TURBOMOLE GmbH, Karlsruhe'
)
)
]
""" Instanciation and constructor based config of all parsers. """
...
...
tests/data/parsers/turbomole/acrolein.out
0 → 100644
View file @
de6f3c7d
This diff is collapsed.
Click to expand it.
tests/test_parsing.py
View file @
de6f3c7d
...
...
@@ -57,6 +57,7 @@ parser_examples = [
# ('parsers/siesta', 'tests/data/parsers/siesta/Fe/out'), # Issue with dir.
(
'parsers/elk'
,
'tests/data/parsers/elk/Al/info.out'
),
# ('parsers/elastic', 'tests/data/parsers/elastic/2nd/INFO_ElaStic') # 70Mb file 2big4git
# ('parsers/turbomole', 'tests/data/parsers/turbomole/acrolein.out') # Issue with backend
(
'parsers/gamess'
,
'tests/data/parsers/gamess/exam01.out'
)
]
...
...
@@ -64,7 +65,7 @@ faulty_unknown_one_d_matid_example = [
(
'parsers/template'
,
'tests/data/normalizers/no_sim_cell_boolean_positions.json'
)
]
correct_num_output_files
=
3
2
correct_num_output_files
=
3
3
class
TestLocalBackend
(
object
):
...
...
@@ -307,7 +308,5 @@ def test_match(raw_files, no_warn):
parser
=
match_parser
(
mainfile
,
upload_files
)
if
parser
is
not
None
:
count
+=
1
else
:
print
(
"filename not matched is %s"
%
mainfile
)
assert
count
==
correct_num_output_files
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