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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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Converter bug fixes #282

Closed ChiCheng45 closed 9 months ago

ChiCheng45 commented 9 months ago

Description of work Added more converter unit test and fixed some converter bugs.

Fixes Fixes #187, fixes #188, fixes #190

To test Run conversion for VASP, CHARMM and discover. Run unit tests.

ChiCheng45 commented 9 months ago

My only objection is that now we have a 98MB full_cubane.his trajectory in the source code tree. If we are to store the files locally, we should find a way to cut out a smaller segment from this trajectory.

Otherwise it looks good. Thanks for the changes!

I've replaced the full_cubane with the much smaller sushi trajectory