Merge branch 'develop' into 'main'
Develop See merge request !7
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- include/tadah/mlip/dataset_readers/castep_castep_reader.h 89 additions, 0 deletionsinclude/tadah/mlip/dataset_readers/castep_castep_reader.h
- include/tadah/mlip/dataset_readers/castep_geom_reader.h 66 additions, 0 deletionsinclude/tadah/mlip/dataset_readers/castep_geom_reader.h
- include/tadah/mlip/dataset_readers/castep_md_reader.h 116 additions, 0 deletionsinclude/tadah/mlip/dataset_readers/castep_md_reader.h
- include/tadah/mlip/dataset_readers/vasp_outcar_reader.h 9 additions, 9 deletionsinclude/tadah/mlip/dataset_readers/vasp_outcar_reader.h
- include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h 12 additions, 12 deletionsinclude/tadah/mlip/dataset_readers/vasp_vasprun_reader.h
- src/castep_castep_reader.cpp 218 additions, 0 deletionssrc/castep_castep_reader.cpp
- src/castep_geom_reader.cpp 20 additions, 0 deletionssrc/castep_geom_reader.cpp
- src/castep_md_reader.cpp 164 additions, 0 deletionssrc/castep_md_reader.cpp
- src/vasp_outcar_reader.cpp 7 additions, 7 deletionssrc/vasp_outcar_reader.cpp
- src/vasp_vasprun_reader.cpp 19 additions, 20 deletionssrc/vasp_vasprun_reader.cpp
- tests/test_dataset_readers.cpp 88 additions, 10 deletionstests/test_dataset_readers.cpp
- tests/tests_data/valid_castep_castep/combined.castep 5544 additions, 0 deletionstests/tests_data/valid_castep_castep/combined.castep
- tests/tests_data/valid_castep_castep/geom.castep 2177 additions, 0 deletionstests/tests_data/valid_castep_castep/geom.castep
- tests/tests_data/valid_castep_castep/md_no_stress.castep 2250 additions, 0 deletionstests/tests_data/valid_castep_castep/md_no_stress.castep
- tests/tests_data/valid_castep_castep/md_stress.castep 1117 additions, 0 deletionstests/tests_data/valid_castep_castep/md_stress.castep
- tests/tests_data/valid_castep_geom/60.geom 352 additions, 0 deletionstests/tests_data/valid_castep_geom/60.geom
- tests/tests_data/valid_castep_geom/65.geom 323 additions, 0 deletionstests/tests_data/valid_castep_geom/65.geom
- tests/tests_data/valid_castep_geom/70.geom 352 additions, 0 deletionstests/tests_data/valid_castep_geom/70.geom
- tests/tests_data/valid_castep_geom/75.geom 323 additions, 0 deletionstests/tests_data/valid_castep_geom/75.geom
- tests/tests_data/valid_castep_geom/80.geom 265 additions, 0 deletionstests/tests_data/valid_castep_geom/80.geom
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