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Added parsing of input file if found, added support for more functionals,...
Added parsing of input file if found, added support for more functionals, corrected the formatting of functionals, restructured the package a bit.
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- README.md 12 additions, 6 deletionsREADME.md
- parser/parser-cp2k/cp2kparser/__init__.py 1 addition, 2 deletionsparser/parser-cp2k/cp2kparser/__init__.py
- parser/parser-cp2k/cp2kparser/parsing/__init__.py 0 additions, 0 deletionsparser/parser-cp2k/cp2kparser/parsing/__init__.py
- parser/parser-cp2k/cp2kparser/parsing/parser.py 0 additions, 45 deletionsparser/parser-cp2k/cp2kparser/parsing/parser.py
- parser/parser-cp2k/cp2kparser/parsing/versions/__init__.py 0 additions, 0 deletionsparser/parser-cp2k/cp2kparser/parsing/versions/__init__.py
- parser/parser-cp2k/cp2kparser/parsing/versions/cp2k262/__init__.py 0 additions, 0 deletions...rser-cp2k/cp2kparser/parsing/versions/cp2k262/__init__.py
- parser/parser-cp2k/cp2kparser/parsing/versions/cp2k262/mainparser.py 0 additions, 347 deletions...er-cp2k/cp2kparser/parsing/versions/cp2k262/mainparser.py
- parser/parser-cp2k/cp2kparser/parsing/versions/versionsetup.py 0 additions, 21 deletions...r/parser-cp2k/cp2kparser/parsing/versions/versionsetup.py
- parser/parser-cp2k/cp2kparser/utils/__init__.py 0 additions, 0 deletionsparser/parser-cp2k/cp2kparser/utils/__init__.py
- parser/parser-cp2k/cp2kparser/utils/baseclasses.py 0 additions, 511 deletionsparser/parser-cp2k/cp2kparser/utils/baseclasses.py
- parser/parser-cp2k/cp2kparser/utils/logconfig.py 0 additions, 99 deletionsparser/parser-cp2k/cp2kparser/utils/logconfig.py
- parser/parser-cp2k/cp2kparser/utils/testing.py 0 additions, 66 deletionsparser/parser-cp2k/cp2kparser/utils/testing.py
- src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala 11 additions, 12 deletionssrc/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala
- test/unittests/cp2k_2.6.2/XC_functional/becke88/unittest.out 0 additions, 1434 deletionstest/unittests/cp2k_2.6.2/XC_functional/becke88/unittest.out
- test/unittests/cp2k_2.6.2/XC_functional/blyp/unittest.out 41 additions, 41 deletionstest/unittests/cp2k_2.6.2/XC_functional/blyp/unittest.out
- test/unittests/cp2k_2.6.2/energy_force/unittest.out 489 additions, 50 deletionstest/unittests/cp2k_2.6.2/energy_force/unittest.out
- test/unittests/cp2k_2.6.2/run_tests.py 38 additions, 7 deletionstest/unittests/cp2k_2.6.2/run_tests.py
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