Improve H5MD trajectory support #655
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…to maciej/simplify-chemical-system
…to maciej/simplify-chemical-system
Co-authored-by: Jacob Wilkins <[email protected]> Signed-off-by: Maciej Bartkowiak <[email protected]>
…to maciej/simplify-chemical-system
…ISISNeutronMuon/MDANSE into maciej/simplify-chemical-system
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Description of work
Initially, the H5MD support was added to MDANSE using sample H5MD trajectories produced by MDMC. In this PR changes were made to the code to ensure that trajectories generated using https://github.com/oerc0122/castep_outputs_tools can also be loaded.
Fixes
speciesdataset metadata.To test
Tests must pass.
Use the trajectory https://github.com/ISISNeutronMuon/MDANSE-Examples/tree/main/Data/Trajectories/CASTEP and convert it to H5MD using https://github.com/oerc0122/castep_outputs_tools . It should load and show correct atom positions and simulation box size.