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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Coordinate folding change #388

Closed ChiCheng45 closed 6 months ago

ChiCheng45 commented 6 months ago

Description of work

DFTB H2O trajectory converted with the fold setting on. image

Fixes Fixes #372

To test Check that the fold option is available for the ASE and CP2K conversion jobs in the GUI. Convert a trajectory that does not have all atom position inside the unit cell (DFTB H2O for example) with the fold setting on and check that they get folded into the unit cell in the 3D view.