mosdef-hub / foyer

A package for atom-typing as well as applying and disseminating forcefields
https://foyer.mosdef.org
MIT License
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`ff.apply(verbose=True)` not printing out missing bonds #485

Closed jennyfothergill closed 2 years ago

jennyfothergill commented 2 years ago

Bug summary

I'm trying to type a compound with missing bonds/angle/dihedral definitions:

ff.apply(compound, verbose=True, assert_bond_params=False, assert_angle_params=False, assert_dihedral_params=False, assert_improper_params=False)

If I set assert_bond_params to True, it raises the exception, but as above it doesn't print the missing bonds. (It does print the missing angles and dihedrals.)

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