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495106bb

Commit 495106bb authored 4 months ago by mkirsz

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Working CASTEP .md reader

parent 789d4d36

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1 merge request!7Develop

Pipeline #48108 passed 4 months ago

Stage: build.debug

Stage: run.unit.tests

Stage: build_release

Stage: trigger

Changes 5
Pipelines 1

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include/tadah/mlip/dataset_readers/castep_md_reader.h 107 additions, 0 deletions

include/tadah/mlip/dataset_readers/castep_md_reader.h
src/castep_md_reader.cpp 156 additions, 0 deletions

src/castep_md_reader.cpp
src/vasprun_reader.cpp 5 additions, 6 deletions

src/vasprun_reader.cpp
tests/test_dataset_readers.cpp 26 additions, 0 deletions

tests/test_dataset_readers.cpp
tests/tests_data/valid_castep_md/test1.md 79 additions, 0 deletions

tests/tests_data/valid_castep_md/test1.md

with 373 additions and 6 deletions

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