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Started working on MD parsing, imporoved the CSV tool.
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- parser/parser-cp2k/cp2kparser/generic/csvparsing.py 50 additions, 22 deletionsparser/parser-cp2k/cp2kparser/generic/csvparsing.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py 199 additions, 116 deletionsparser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
- src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala 1 addition, 0 deletionssrc/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala
- src/test/scala/eu/nomad_lab/parsers/Cp2kParserSpec.scala 3 additions, 0 deletionssrc/test/scala/eu/nomad_lab/parsers/Cp2kParserSpec.scala
- test/examples/md/H2O-32-1.ener 12 additions, 0 deletionstest/examples/md/H2O-32-1.ener
- test/examples/md/H2O-32-pos-1.xyz 88 additions, 0 deletionstest/examples/md/H2O-32-pos-1.xyz
- test/examples/md/H2O-32.inp 61 additions, 0 deletionstest/examples/md/H2O-32.inp
- test/examples/md/H2O-32.out 2476 additions, 0 deletionstest/examples/md/H2O-32.out
- test/unittests/cp2k_2.6.2/run_tests.py 84 additions, 17 deletionstest/unittests/cp2k_2.6.2/run_tests.py
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