Andrew Tarzia
Andrew Tarzia
And stko is still not generating any output files?
Does that happen instantly? Or does it look like a calculation is running (i.e. is your CPU at 100%, does it take as long as running it manually?)
Ok, this is all very strange. If you can modify the stko source code to and try and get `sp.call` to provide more information in the function `_run_orca` here: https://github.com/JelfsMaterialsGroup/stko/blob/master/src/stko/_internal/calculators/orca_calculators.py...
Ahhh excellent you found the solution. We will try and make that exception clearer!
I have begun working on this in uff_typer_tests branch on my fork, where I have added test molecules and made those tests pass and match the expected result. However, a...
Does this gulp wrapper have a better solution to atom typing? https://github.com/learningmatter-mit/gulpy
Prepared a test script with some molecules optimised with stko.UFF() [uses rdkit engine] and stko.GulpUFFOptimizer() that currently plots parities of bonds, angles and dihedrals. The effect of the optimisation engine...
Previous commits of this file contain test cases that failed due to this issue: https://github.com/JelfsMaterialsGroup/stko/blob/0a7c74ab2ce2bbef2469478474363dc70fc3ef30/tests/optimizers/gulp/test_uff_assign_ff.py Removed as part of #175
I have been using the conda version for a long time now, multiple conda versions, with the latest version of stko with no issue.
Have not reproduced this in a long time.