Added a Linear TS search job adapter
#695
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #695 +/- ##
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+ Coverage 73.80% 73.97% +0.17%
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Files 99 101 +2
Lines 27352 27596 +244
Branches 5718 5746 +28
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+ Hits 20187 20415 +228
- Misses 5738 5745 +7
- Partials 1427 1436 +9
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Also fixed the is_isomerization() method
Also testing the atom_order arg
| from arc.plotter import save_geo | ||
| from arc.species.converter import order_xyz_by_atom_map, zmat_to_xyz | ||
| from arc.species.species import ARCSpecies, TSGuess, colliding_atoms | ||
| from arc.species.zmat import check_ordered_zmats, get_atom_order, update_zmat_by_xyz, xyz_to_zmat |
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Added a method for generating TS structures from atom mapped reactants and products.
The method works for unimolecular reactions, and at present is only implemented for isomerization reactions.