ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
GNU General Public License v3.0
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[ENHANCEMENT] Improve trajectory chunking #596

Closed MBartkowiakSTFC closed 1 week ago

MBartkowiakSTFC commented 2 weeks ago

Is your feature request related to a problem? Please describe. At the moment, the HDF5 trajectory file stores the positions of all atoms at a given time step as a single chunk.

Describe the solution you'd like For trajectories with larger number of atoms, each frame should be split up further into fixed-size chunks. This will speed up the analysis whenever the calculation is performed per atom and not per frame.

Describe alternatives you've considered Any attempt at increasing the size of a chunk along the time axis to include multiple frames ended up slowing down the converters.

Additional context N/A