Warn or raise when a parameter has been specified that is not present in the system

nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

GNU Lesser General Public License v3.0

9 stars 8 forks source link

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

For example, when a user specifies a Cd charge in a system without cadmium.