Matt Thompson
Matt Thompson
https://github.com/conda-forge/mdtraj-feedstock/pull/56, probably just the file `recipe/patches/001-fix-clang-16-builds.patch` I'm not sure why this is a problem only in the feedstock; CI here seems to be chugging along just fine This might be...
It's been a while since a release and I'd like to make a new one. I've created a milestone to track some changes we should make an attempt to include:...
Most projects in this ecosystem roughly follow NEP 29, but recently there's a shift towards SPEC 0 which is effectively no different but irons out a few details around the...
This is a shift that happened years ago, so I'm not going to provide more context here. Except that I'm lazy and, on top of the other reasons for doing...
I'm trying to partially reproduce the setup here, probably only to generate the condensed phase systems, and I'm having issues creating the conda environment that should be made generally known:...
CI has been failing for a few days, probably related to a recent OpenEye release. Tests pass with 2020.1.1 but fail with 2020.2.0 (`pytest -n auto && pytest -v --lf...
A stripped-down version of what I did in #44: 1. Update the toolkit: `conda update rdkit -c conda-forge` 2. Run this script to re-generate the reference files `cd cmiles/tests/reference/ ;...
This is a "master" issue for tracking various ideas relating to a future refactor: * What shall be included * What shall not be included * Relationship with the toolkit...
Arguably trivial but it would be nice to handle the wrong input separately from checking that toolkit(s) are installed. Here I accidentally pass in an OpenFF `Molecule` and confused myself...
Examples are out of date after #195