openforcefield/openff-bespokefit issues and pull requests

#179 - shut down a redis server

Issue - State: closed - Opened by xiki-tempula over 2 years ago - 4 comments

#177 - Generalize QC task models to allow pre-optimization

Pull Request - State: open - Opened by SimonBoothroyd over 2 years ago - 1 comment

#176 - Split torsion drive single-points into separate tasks

Pull Request - State: closed - Opened by SimonBoothroyd over 2 years ago

#175 - Command to reproduce the tweet

Issue - State: open - Opened by xiki-tempula over 2 years ago - 15 comments
Labels: question

#174 - Use mamba in CI

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 5 comments

#173 - Create single-file installers with Psi4 bundled

Issue - State: open - Opened by mattwthompson over 2 years ago

#172 - Update quick start guide to use psi4-ambertools stack

Pull Request - State: closed - Opened by j-wags over 2 years ago - 1 comment

#171 - Find OE_liscence from ~/.OpenEye/oe_license.txt

Issue - State: closed - Opened by xiki-tempula over 2 years ago - 1 comment

#170 - Include non-OpenEye tests in CI

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 6 comments

#169 - Fix SMIRNOFF angle prior literal validator

Pull Request - State: closed - Opened by SimonBoothroyd over 2 years ago - 2 comments

#168 - Fix parallel torsiondrives

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#167 - Add single point jobs to the end of torsiondrives

Pull Request - State: open - Opened by jthorton over 2 years ago - 3 comments

#162 - Install the psi4

Issue - State: closed - Opened by xiki-tempula over 2 years ago - 8 comments
Labels: documentation, dependencies

#161 - Create single-file installers

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 12 comments

#160 - Default install doesn't bring in rdkit/ambertools

Issue - State: closed - Opened by j-wags over 2 years ago - 1 comment
Labels: documentation, dependencies

#159 - Change docs to recommend doing conda create

Issue - State: closed - Opened by j-wags over 2 years ago - 1 comment
Labels: documentation, dependencies

#158 - Bump codecov/codecov-action from 2.1.0 to 3.1.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#157 - Using the ANI to compute the single point energy and use xTB for geometry optimisation

Issue - State: open - Opened by xiki-tempula over 2 years ago - 12 comments
Labels: documentation, enhancement

#156 - Proofread docs and expand bespoke-workflows

Pull Request - State: closed - Opened by Yoshanuikabundi over 2 years ago - 4 comments

#139 - Allow gateway port to be configured in CLI

Issue - State: closed - Opened by Yoshanuikabundi over 2 years ago - 2 comments
Labels: documentation, enhancement

Ecosyste.ms: Issues

GitHub / openforcefield/openff-bespokefit issues and pull requests