foyer icon indicating copy to clipboard operation
foyer copied to clipboard

Update `atomtype` function in utils.py

Open rmatsum836 opened this issue 5 years ago • 0 comments

Describe the behavior you would like added to Foyer In #296 we ran into odd behavior running test_trappe.py with the atomtype function. (These systems are a hybrid of UA and atomistic) If non_atomistic is set to True, then the element attribute of the atoms is changed and causes a atomic number / symbol confusion. The current fix for these hybrid atomistic/ UA systems is to set non_atomistic=False

Describe the solution you'd like Update the atomtype function so that the non_atomistic argument is accurate and works for these hybrid UA/atomistic systems.

Describe alternatives you've considered A clear and concise description of any alternative solutions or features you've considered.

Additional context Add any other context or screenshots about the feature request here.

rmatsum836 avatar Jan 17 '20 18:01 rmatsum836