jkausrelay issues

Repositories
Issues
Comments

Results 5 issues of


                                            jkausrelay

deboggle: Combine common return arguments into a container

For example: https://github.com/proteneer/timemachine/blob/master/timemachine/md/enhanced.py#L473

spring cleaning

Revisit conformer generation for ELF10 charges

- Currently we use Omega to generate conformers, but this can generate unphysical trans-COOH states - Work around implemented in https://github.com/proteneer/timemachine/pull/721 turns off sampling hydrogens - OpenFF manually resets the...

Clean up GetMass calls

Replace [a.GetMass() for a in mol.GetAtoms()] with get_mol_masses(mol) (see #698)

spring cleaning

Draft: add delete to FileClient

store bond elements in EnvironmentBCCHandler

- Store Bond elements in EnvironmentBCCHandler to make it easier to see which parameters correspond to which elements