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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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Atom int name selection fix #439

Closed ChiCheng45 closed 1 month ago

ChiCheng45 commented 1 month ago

Description of work Sometime the atom name could be converted to an int e.g. "1". This causes some issues with the atom selector. This PR fixes this issue.

To test Run an analysis job with atom selection and check that it works correctly.

MBartkowiakSTFC commented 1 month ago

Do you remember for what trajectory/analysis combination this problem could occur? I have not noticed it so far.

ChiCheng45 commented 1 month ago

Do you remember for what trajectory/analysis combination this problem could occur? I have not noticed it so far.

It was the lammps trajectory from sanghamitra it's on onedrive. p_lammps_10000_fixed.lammps.