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Initial structure now ready, testing if the automatic tests pass
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- .gitignore 2 additions, 1 deletion.gitignore
- parser/parser-cpmd/cpmdparser/parser.py 26 additions, 12 deletionsparser/parser-cpmd/cpmdparser/parser.py
- parser/parser-cpmd/cpmdparser/versions/cpmd41/commonmatcher.py 18 additions, 0 deletions...r/parser-cpmd/cpmdparser/versions/cpmd41/commonmatcher.py
- parser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py 43 additions, 0 deletionsparser/parser-cpmd/cpmdparser/versions/cpmd41/inputparser.py
- parser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py 67 additions, 0 deletionsparser/parser-cpmd/cpmdparser/versions/cpmd41/mainparser.py
- parser/parser-cpmd/cpmdparser/versions/versionsetup.py 0 additions, 62 deletionsparser/parser-cpmd/cpmdparser/versions/versionsetup.py
- setup.py 1 addition, 6 deletionssetup.py
- src/main/scala/eu/nomad_lab/parsers/CpmdParser.scala 15 additions, 16 deletionssrc/main/scala/eu/nomad_lab/parsers/CpmdParser.scala
- src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala 1 addition, 7 deletionssrc/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
- test/examples/single_point/GEOMETRY 2 additions, 0 deletionstest/examples/single_point/GEOMETRY
- test/examples/single_point/GEOMETRY.xyz 4 additions, 0 deletionstest/examples/single_point/GEOMETRY.xyz
- test/examples/single_point/LATEST 2 additions, 0 deletionstest/examples/single_point/LATEST
- test/examples/single_point/RESTART.1 0 additions, 0 deletionstest/examples/single_point/RESTART.1
- test/examples/single_point/input.inp 35 additions, 0 deletionstest/examples/single_point/input.inp
- test/examples/single_point/output.out 286 additions, 0 deletionstest/examples/single_point/output.out
- test/unittests/cpmd_4.1/H_MT_LDA.psp 1056 additions, 0 deletionstest/unittests/cpmd_4.1/H_MT_LDA.psp
- test/unittests/cpmd_4.1/run_tests.py 1047 additions, 0 deletionstest/unittests/cpmd_4.1/run_tests.py
- test/unittests/cpmd_4.1/single_point/GEOMETRY 2 additions, 0 deletionstest/unittests/cpmd_4.1/single_point/GEOMETRY
- test/unittests/cpmd_4.1/single_point/GEOMETRY.xyz 4 additions, 0 deletionstest/unittests/cpmd_4.1/single_point/GEOMETRY.xyz
- test/unittests/cpmd_4.1/single_point/LATEST 2 additions, 0 deletionstest/unittests/cpmd_4.1/single_point/LATEST
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