ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
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[ENHANCEMENT] LAMMPS converter unit specification #421

Closed MBartkowiakSTFC closed 2 months ago

MBartkowiakSTFC commented 2 months ago

Is your feature request related to a problem? Please describe. LAMMPS defines several different unit styles https://docs.lammps.org/units.html that can be used in simulations. Neither the text format nor the H5MD format can be expected to contain the information about which unit systems was used. This means that, depending on which units were used for a given simulation, the results could be completely meaningless.

Describe the solution you'd like At the very least we should add input fields to the LAMMPS converter allowing the user to specify what units were used for each physical quantity in the input files.

Describe alternatives you've considered We could also scan the LAMMPS input files for the units command to recognise which style was used.

Additional context N/A