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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
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The text was updated successfully, but these errors were encountered:
Describe the behavior you would like added to Foyer
In #296 we ran into odd behavior running
test_trappe.py
with theatomtype
function. (These systems are a hybrid of UA and atomistic) Ifnon_atomistic
is set toTrue
, then theelement
attribute of the atoms is changed and causes a atomic number / symbol confusion. The current fix for these hybrid atomistic/ UA systems is to setnon_atomistic=False
Describe the solution you'd like
Update the
atomtype
function so that thenon_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.
The text was updated successfully, but these errors were encountered: