stko

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`os.mkdir` does not recursively build all missing directories in a given path. So if a parent directory is missing in the `output_dir` argument, this will crash. Solution is to use...

andrewtarzia

Easy fix, but new version required.

andrewtarzia

The implementation uses direct equivalence of atoms, which may fail if the `stk.Atom` in the molecule is not the same as the atom in the bond. Not exactly sure why...

andrewtarzia

Requires splitting and collating the output XYZ files.

andrewtarzia

See recent [paper](https://pubs.acs.org/doi/10.1021/acs.jctc.1c00832) to see if we can implement periodic calculations with xtb

andrewtarzia

- [ ] for both XTBFF: - [ ] constrain the metal centre using -mconstrain: [https://xtb-docs.readthedocs.io/en/latest/crestxmpl.html](https://xtb-docs.readthedocs.io/en/latest/crestxmpl.html) - [ ] Allow uses to implement specific bond constraints - [ ] Look...

andrewtarzia

Implement a robust algorithm as in : https://chemrxiv.org/engage/chemrxiv/article-details/615c0ae97d3da5630aed6dc0

andrewtarzia

Add additional arguments to ETKDG optimizer

4

Currently ETKDG only takes `random_seed` as an argument. Would be better if it could also take additional arguments for generating conformers.

stevenkbennett

Would be a good/better approach to conformational testing in Gulp.

andrewtarzia

Need to have example code and how to input unit cell.

andrewtarzia