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First tests with parsing the YAML output of BigDFT, finally a sane parser output format.
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- parser/parser-big-dft/bigdftparser/parser.py 6 additions, 4 deletionsparser/parser-big-dft/bigdftparser/parser.py
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8.0/run_tests.py 0 additions, 756 deletions...er-big-dft/bigdftparser/regtest/bigdft_1.8.0/run_tests.py
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py 203 additions, 0 deletions...rser-big-dft/bigdftparser/regtest/bigdft_1.8/run_tests.py
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/single_point/forces_posinp.xyz 7 additions, 0 deletions...tparser/regtest/bigdft_1.8/single_point/forces_posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/single_point/input_minimal.yaml 16 additions, 0 deletions...parser/regtest/bigdft_1.8/single_point/input_minimal.yaml
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/single_point/output.out 707 additions, 0 deletions...t/bigdftparser/regtest/bigdft_1.8/single_point/output.out
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/single_point/posinp.xyz 4 additions, 0 deletions...t/bigdftparser/regtest/bigdft_1.8/single_point/posinp.xyz
- parser/parser-big-dft/bigdftparser/regtest/bigdft_1.8/single_point/time.yaml 442 additions, 0 deletions...ft/bigdftparser/regtest/bigdft_1.8/single_point/time.yaml
- parser/parser-big-dft/bigdftparser/versions/bigdft18/__init__.py 0 additions, 0 deletions...parser-big-dft/bigdftparser/versions/bigdft18/__init__.py
- parser/parser-big-dft/bigdftparser/versions/bigdft18/mainparser.py 41 additions, 0 deletions...rser-big-dft/bigdftparser/versions/bigdft18/mainparser.py
- parser/parser-big-dft/bigdftparser/versions/bigdft180/mainparser.py 0 additions, 120 deletions...ser-big-dft/bigdftparser/versions/bigdft180/mainparser.py
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