Commit de6f3c7d authored by Daniel Speckhard's avatar Daniel Speckhard
Browse files

Added Turbomole parser, not working.

parent 607c2ef4
Pipeline #45586 failed with stages
in 33 minutes and 29 seconds
......@@ -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
......@@ -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",
......
Subproject commit ceb9a09e031016b0fc366667d79c9b44ea8a5c7f
Subproject commit 3b199d1f17f9cdf94e08fc5a3b46e2895147463d
Subproject commit 63c5268677f9dfd6a75ee5a8816778975c97109f
Subproject commit 7505b8b16035ec22025875bb6dfbe22f812ddcdd
Subproject commit 1ee9e073c014203efbe7d54acfaa20522c263aeb
......@@ -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. """
......
This diff is collapsed.
......@@ -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 = 32
correct_num_output_files = 33
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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