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Support for multiple trajectory formats.
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- parser/parser-cp2k/cp2kparser/generic/configurationreading.py 27 additions, 7 deletions...er/parser-cp2k/cp2kparser/generic/configurationreading.py
- parser/parser-cp2k/cp2kparser/generic/csvparsing.py 121 additions, 0 deletionsparser/parser-cp2k/cp2kparser/generic/csvparsing.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 9 additions, 13 deletions.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 39 additions, 16 deletions...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py 23 additions, 3 deletions...er/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
- src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala 1 addition, 0 deletionssrc/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/dcd/H2O-geometry-pos-1.dcd 0 additions, 0 deletions...2.6.2/geo_opt/geometry_formats/dcd/H2O-geometry-pos-1.dcd
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/dcd/geo_opt.inp 87 additions, 0 deletions...tests/cp2k_2.6.2/geo_opt/geometry_formats/dcd/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/dcd/unittest.out 8878 additions, 0 deletions...ests/cp2k_2.6.2/geo_opt/geometry_formats/dcd/unittest.out
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/pdb/H2O-geometry-pos-1.pdb 44 additions, 0 deletions...2.6.2/geo_opt/geometry_formats/pdb/H2O-geometry-pos-1.pdb
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/pdb/geo_opt.inp 87 additions, 0 deletions...tests/cp2k_2.6.2/geo_opt/geometry_formats/pdb/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/pdb/unittest.out 8878 additions, 0 deletions...ests/cp2k_2.6.2/geo_opt/geometry_formats/pdb/unittest.out
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/xyz/H2O-geometry-pos-1.xyz 35 additions, 0 deletions...2.6.2/geo_opt/geometry_formats/xyz/H2O-geometry-pos-1.xyz
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/xyz/geo_opt.inp 87 additions, 0 deletions...tests/cp2k_2.6.2/geo_opt/geometry_formats/xyz/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/geometry_formats/xyz/unittest.out 8878 additions, 0 deletions...ests/cp2k_2.6.2/geo_opt/geometry_formats/xyz/unittest.out
- test/unittests/cp2k_2.6.2/run_tests.py 68 additions, 10 deletionstest/unittests/cp2k_2.6.2/run_tests.py
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