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Project 'dataanalytics-public/containers' was moved to 'dataanalytics-public/ai_containers'. Please update any links and bookmarks that may still have the old path.
Broke the parsing of different CP2K run types into separate modules. The...
Broke the parsing of different CP2K run types into separate modules. The common functionality is now found in 'commonmatcher.py'. I think that this will make the code maintenance much easier than having everything in one huge file.
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- parser/parser-cp2k/cp2kparser/parser.py 24 additions, 12 deletionsparser/parser-cp2k/cp2kparser/parser.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 145 additions, 0 deletions.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py 351 additions, 0 deletions...ser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
- parser/parser-cp2k/cp2kparser/versions/versionsetup.py 46 additions, 11 deletionsparser/parser-cp2k/cp2kparser/versions/versionsetup.py
- test/unittests/cp2k_2.6.2/convergence/converged/Si_bulk8-nonbonded_nl_p0-1.out 22 additions, 0 deletions....6.2/convergence/converged/Si_bulk8-nonbonded_nl_p0-1.out
- test/unittests/cp2k_2.6.2/convergence/converged/converged.inp 63 additions, 0 deletions.../unittests/cp2k_2.6.2/convergence/converged/converged.inp
- test/unittests/cp2k_2.6.2/convergence/converged/unittest.out 1203 additions, 0 deletionstest/unittests/cp2k_2.6.2/convergence/converged/unittest.out
- test/unittests/cp2k_2.6.2/convergence/non_converged/non_converged.inp 49 additions, 0 deletions...ts/cp2k_2.6.2/convergence/non_converged/non_converged.inp
- test/unittests/cp2k_2.6.2/convergence/non_converged/unittest.out 1433 additions, 0 deletions...ittests/cp2k_2.6.2/convergence/non_converged/unittest.out
- test/unittests/cp2k_2.6.2/errors/invalid_file/unittest.out 63 additions, 0 deletionstest/unittests/cp2k_2.6.2/errors/invalid_file/unittest.out
- test/unittests/cp2k_2.6.2/errors/invalid_run_type/unittest.out 1204 additions, 0 deletions...unittests/cp2k_2.6.2/errors/invalid_run_type/unittest.out
- test/unittests/cp2k_2.6.2/errors/unknown_version/si_bulk8.inp 63 additions, 0 deletions.../unittests/cp2k_2.6.2/errors/unknown_version/si_bulk8.inp
- test/unittests/cp2k_2.6.2/errors/unknown_version/unittest.out 1204 additions, 0 deletions.../unittests/cp2k_2.6.2/errors/unknown_version/unittest.out
- test/unittests/cp2k_2.6.2/run_tests.py 50 additions, 0 deletionstest/unittests/cp2k_2.6.2/run_tests.py
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