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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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Fix ase converter box #366

Closed MBartkowiakSTFC closed 5 months ago

MBartkowiakSTFC commented 5 months ago

Description of work The ASE converter has been assigning wrong dimensions to the unit cell of the simulation. This is now fixed.

closes #344

Fixes

  1. The unit cell dimensions are saved correctly.
  2. Systems without periodic boundary conditions are not given a unit cell.
  3. Reading performance has been improved.

To test Apart from the normal unit tests, it should be tested on one ASE trajectory (.traj) like the copper trajectory, and on a trajectory without periodic boundary conditions (probably hexane).