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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Error parsing coordinates with Q-Chem 6.0 #233

Closed asterlingchem closed 1 year ago

asterlingchem commented 1 year ago

Error parsing coordinates for updated cartesian syntax in Q-Chem 6.0 Using Q-Chem 5.3/5.4 with autodE v 1.3.4 works like a charm. However, with the updated LIBOPT3 driver in Q-Chem 6.0, the printing format of the cartesian coordinates has changed (see attached zip for output files for H2 optimisation with Q-Chem 5.3 vs 6.0). With Q-Chem 6.0, autode now throws an assertion error in geom.py (line 216, in calc_rmsd, assert coords1.shape == coords2.shape), which I suspect comes from this difference in cartesian format.

To Reproduce From Quick EST Test on Install page of https://duartegroup.github.io/autodE/install.html: import autode as ade h2 = ade.Molecule(smiles='[H][H]') h2.optimise(method=ade.methods.get_hmethod())

Expected behavior Should run a geometry optimisation of H2 with Q-Chem 6.0

Environment

H2_outfiles.zip

t-young31 commented 1 year ago

Thanks @asterlingchem ❤️ (hope all's well over the pond). Will fix this in v1.3.5