Matt Thompson
Matt Thompson
I read through the FAQ and am tagging some sections as slightly or significantly out of date. I don't have the time to work on these now, so I'm noting...
**Is your feature request related to a problem? Please describe.** https://github.com/openforcefield/openff-toolkit/blob/b739698d4187943ac8e31c59a0866b60247c6ed5/openff/toolkit/typing/engines/smirnoff/parameters.py#L3201 https://github.com/openforcefield/openff-toolkit/blob/b739698d4187943ac8e31c59a0866b60247c6ed5/openff/toolkit/typing/engines/smirnoff/parameters.py#L3268 **Describe the solution you'd like** Remove these since they do nothing but confuse me and any user who...
We ought to test on the most recent versions we can. Users are likely using other versions: https://prefix.dev/channels/conda-forge/packages/openff-bespokefit It might be worth revisiting after #280 is merged in
Upstream blockers - [ ] https://github.com/MolSSI/QCFractal/pull/782 - [x] https://github.com/leeping/geomeTRIC/releases/tag/1.0.2 - [x] https://github.com/conda-forge/geometric-feedstock/pull/16 - [x] https://github.com/lpwgroup/torsiondrive/pull/78 - [ ] Release >1.1 https://github.com/lpwgroup/torsiondrive/releases - [ ] OpenEye on macOS - [ ]...
**Description** I don't think any of the tests run a full fit using the default QC spec (i.e. not using XTB as a shortcut). I could be wrong. These fits...
**Description** The installation docs are a little out of date: https://docs.openforcefield.org/projects/bespokefit/en/stable/getting-started/installation.html They include * Psi4 pulling from `defaults` * Psi4 not looking into `https://psicode.org/installs/v182/` which it currently recommends * https://psicode.org/installs/v182/...
In #292 a user described an issue in which as few as one of the structures in a torsion drive failed the QC generation step[^1], causing an error that stopped...
**Description** It would be useful to have an API or CLI point that lists the available QC methods. Second to that, it could be documented in a static file. Currently...
This module has some magic for helpfully soft-importing optional modules and/or warning users when something isn't found. It hasn't been updated in a while and could use some refreshing. A...