Hotfix for quadrupoles of CCDDs with no partial distance

libAtoms / matscipy

Materials science with Python at the atomic-scale

http://libatoms.github.io/matscipy/

GNU Lesser General Public License v2.1

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Closed thomas-rocke closed 8 months ago

thomas-rocke commented 9 months ago

Also upgrade warning in periodic_displacements to error, so unittests can catch bugs in periodic displacement convergence