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Support for most basic metainfos, some XC functionals now supported, adding...
Support for most basic metainfos, some XC functionals now supported, adding more. Added proper scala integration.
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- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/forces_posinp.xyz 7 additions, 0 deletions...ser/regtest/bigdft_1.8/periodicity/free/forces_posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/input_minimal.yaml 16 additions, 0 deletions...er/regtest/bigdft_1.8/periodicity/free/input_minimal.yaml
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/output.out 707 additions, 0 deletions...gdftparser/regtest/bigdft_1.8/periodicity/free/output.out
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/posinp.xyz 4 additions, 0 deletions...gdftparser/regtest/bigdft_1.8/periodicity/free/posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/free/time.yaml 442 additions, 0 deletions...igdftparser/regtest/bigdft_1.8/periodicity/free/time.yaml
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/forces_posinp.xyz 7 additions, 0 deletions...regtest/bigdft_1.8/periodicity/periodic/forces_posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/input_minimal.yaml 17 additions, 0 deletions...egtest/bigdft_1.8/periodicity/periodic/input_minimal.yaml
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/output.out 730 additions, 0 deletions...parser/regtest/bigdft_1.8/periodicity/periodic/output.out
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/posinp.xyz 4 additions, 0 deletions...parser/regtest/bigdft_1.8/periodicity/periodic/posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/periodic/time.yaml 433 additions, 0 deletions...tparser/regtest/bigdft_1.8/periodicity/periodic/time.yaml
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/forces_posinp.xyz 7 additions, 0 deletions.../regtest/bigdft_1.8/periodicity/surface/forces_posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/input_minimal.yaml 17 additions, 0 deletions...regtest/bigdft_1.8/periodicity/surface/input_minimal.yaml
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/output.out 720 additions, 0 deletions...tparser/regtest/bigdft_1.8/periodicity/surface/output.out
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/posinp.xyz 4 additions, 0 deletions...tparser/regtest/bigdft_1.8/periodicity/surface/posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/periodicity/surface/time.yaml 438 additions, 0 deletions...ftparser/regtest/bigdft_1.8/periodicity/surface/time.yaml
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py 27 additions, 47 deletions...rser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py
- parser/parser-big-dft/bigdftparser/versions/bigdft18/mainparser.py 107 additions, 4 deletions...rser-big-dft/bigdftparser/versions/bigdft18/mainparser.py
- src/main/scala/eu/nomad_lab/parsers/BigDFTParser.scala 29 additions, 8 deletionssrc/main/scala/eu/nomad_lab/parsers/BigDFTParser.scala
- test/examples/single_point/forces_posinp.xyz 7 additions, 0 deletionstest/examples/single_point/forces_posinp.xyz
- test/examples/single_point/input_minimal.yaml 16 additions, 0 deletionstest/examples/single_point/input_minimal.yaml
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