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Feature: Add non_element_types support for atomtyping #648

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merged 6 commits into from
Apr 28, 2022

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@umesh-timalsina umesh-timalsina commented Apr 26, 2022

This will fix an issue @bc118 ran into while testing #644.

Currently, in #644, we don't explicitly consider the non-element atomtypes while constructing an AtomTypingRulesProvider for foyer. This PR attempts to provide that support by explicitly adding that property to the forcefield.

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Few QOL changes, but I think mostly @bc118 has to test this one.

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codecov bot commented Apr 28, 2022

Codecov Report

Merging #648 (7100c02) into develop (c78e242) will decrease coverage by 0.27%.
The diff coverage is 91.66%.

@@             Coverage Diff             @@
##           develop     #648      +/-   ##
===========================================
- Coverage    90.78%   90.51%   -0.28%     
===========================================
  Files           56       56              
  Lines         4633     4585      -48     
===========================================
- Hits          4206     4150      -56     
- Misses         427      435       +8     
Impacted Files Coverage Δ
gmso/abc/abstract_potential.py 88.88% <ø> (-1.91%) ⬇️
gmso/core/angle_type.py 100.00% <ø> (ø)
gmso/core/bond_type.py 100.00% <ø> (ø)
gmso/core/dihedral_type.py 100.00% <ø> (ø)
gmso/core/improper_type.py 95.65% <ø> (-0.19%) ⬇️
gmso/core/pairpotential_type.py 94.73% <ø> (-0.27%) ⬇️
gmso/utils/decorators.py 100.00% <ø> (ø)
gmso/utils/ff_utils.py 96.31% <ø> (ø)
gmso/core/element.py 94.82% <40.00%> (-2.55%) ⬇️
gmso/core/atom_type.py 97.18% <77.77%> (-2.82%) ⬇️
... and 8 more

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@daico007 daico007 merged commit 1818e46 into mosdef-hub:develop Apr 28, 2022
@umesh-timalsina umesh-timalsina deleted the ff-non-element-types branch April 28, 2022 19:49
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3 participants