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More general information parsed from geometry optimization.
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- parser/parser-cp2k/cp2kparser/generic/configurationreading.py 19 additions, 0 deletions...er/parser-cp2k/cp2kparser/generic/configurationreading.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 12 additions, 0 deletions.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 39 additions, 12 deletions...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
- test/unittests/cp2k_2.6.2/geo_opt/cg/H2O-pos-1.xyz 35 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/cg/H2O-pos-1.xyz
- test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp 80 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out 9143 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out
- test/unittests/cp2k_2.6.2/geo_opt/filename/H2O-customname-pos-1.xyz 60 additions, 0 deletions...ests/cp2k_2.6.2/geo_opt/filename/H2O-customname-pos-1.xyz
- test/unittests/cp2k_2.6.2/geo_opt/filename/geo_opt.inp 85 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/filename/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/filename/unittest.out 14972 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/filename/unittest.out
- test/unittests/cp2k_2.6.2/run_tests.py 40 additions, 0 deletionstest/unittests/cp2k_2.6.2/run_tests.py
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