Skip to content

BUG+STY+API: LAMMPS atom ordering

username-removed-261087 requested to merge tdaff/ase:lammps-ordering into master

When running in parallel LAMMPS reports the atoms in an arbitrary order, added a fix to put them in the correct order.

Also fixed lammpsrun.py to pep8 standards.

Two classes defined in this module had lower case names, these were refactored separately to CamelCase.

Merge request reports