Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / openforcefield/openff-bespokefit issues and pull requests

#281 - Have connectivity rearrangement error give more informative report

Issue - State: open - Opened by j-wags over 1 year ago
Labels: enhancement

#280 - Test on Pydantic v1 and v2

Pull Request - State: open - Opened by mattwthompson over 1 year ago - 1 comment

#279 - Retry failed QM single points

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

#278 - Shutdown workers when not busy

Issue - State: open - Opened by jthorton over 1 year ago

#277 - Parallel torsiondrive optimisations

Pull Request - State: closed - Opened by jthorton over 1 year ago - 5 comments

#276 - Issues with QCEngine running openMM

Issue - State: closed - Opened by delescureL over 1 year ago - 2 comments

#275 - Add `requires_openeye` decorators when `oechem` is used

Pull Request - State: open - Opened by mattwthompson over 1 year ago - 6 comments

#274 - Switch to pytest-mock

Issue - State: open - Opened by jthorton over 1 year ago

#272 - Worker launch CLI

Pull Request - State: closed - Opened by jthorton over 1 year ago - 2 comments

#271 - Having Openeye installed with no license kills the server

Issue - State: open - Opened by jthorton over 1 year ago - 1 comment

#270 - bespokefit cannot coexist with pymbar 4

Issue - State: closed - Opened by xiki-tempula over 1 year ago - 3 comments

#268 - Efficient use of cluster resources

Issue - State: open - Opened by JuroDobias over 1 year ago

#267 - Converting output to other formats?

Issue - State: open - Opened by qsabanes over 1 year ago - 3 comments

#266 - Update Python versions in tests

Pull Request - State: closed - Opened by mattwthompson over 1 year ago - 1 comment

#265 - Switch to `setup-micromamba`

Pull Request - State: closed - Opened by mattwthompson over 1 year ago - 5 comments

#264 - Aspirational lints

Pull Request - State: open - Opened by Yoshanuikabundi over 1 year ago - 3 comments

#263 - Bump codecov/codecov-action from 3.1.1 to 3.1.4

Pull Request - State: open - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#262 - Update changelog for 0.2.2 release

Pull Request - State: closed - Opened by Yoshanuikabundi over 1 year ago - 1 comment

#261 - 0.2.2 release checklist

Issue - State: open - Opened by Yoshanuikabundi over 1 year ago

#260 - Fix #259

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

#259 - Circular import when importing `BespokeWorkflowFactory`.

Issue - State: closed - Opened by Yoshanuikabundi almost 2 years ago - 1 comment

#258 - sulfonamides stuck at the force balance step

Issue - State: open - Opened by xiki-tempula almost 2 years ago - 1 comment

#256 - Parallel torsiondrive optimisations

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 4 comments

#255 - Fit / Conformer Generation for Long Flexible Molecules

Issue - State: open - Opened by MaTiHo almost 2 years ago - 1 comment
Labels: external-dependencies

#254 - Failed to parametrise acetic acid

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

#253 - bespokefit faild to start on CentOs server

Issue - State: open - Opened by yongfengye almost 2 years ago - 2 comments

#252 - Bump codecov/codecov-action from 3.1.1 to 3.1.3

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 2 comments
Labels: dependencies

#251 - Link to ecosystem install guide

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

#250 - Handling inputs with undefined stereochemistry

Issue - State: open - Opened by jgninterline almost 2 years ago - 7 comments

#249 - Bump codecov/codecov-action from 3.1.1 to 3.1.2

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 2 comments
Labels: dependencies

#248 - Pass a typecheck

Issue - State: open - Opened by Yoshanuikabundi almost 2 years ago

#247 - Update release notes for v0.2.1

Pull Request - State: closed - Opened by Yoshanuikabundi almost 2 years ago

#246 - 0.2.1 release checklist

Issue - State: closed - Opened by j-wags almost 2 years ago

#245 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] almost 2 years ago - 1 comment

#244 - Add test for XTB verbosity

Pull Request - State: closed - Opened by Yoshanuikabundi almost 2 years ago

#243 - Integration fixes

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 3 comments

#242 - Using external data

Issue - State: closed - Opened by simonaxelrod almost 2 years ago - 5 comments

#241 - Add CoC and Contribution guide, update readme

Pull Request - State: closed - Opened by Yoshanuikabundi almost 2 years ago - 1 comment

#240 - Add "How to cite" section

Issue - State: closed - Opened by mattwthompson almost 2 years ago
Labels: documentation

#239 - QC-program keywords

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 5 comments

#238 - fitting failing due to too many open files

Issue - State: closed - Opened by jgninterline almost 2 years ago - 4 comments

#237 - The executor fails with multiple ligands

Issue - State: open - Opened by ognjenperisic almost 2 years ago - 7 comments

#236 - [DNM] Try adding fast psi4 integration test

Pull Request - State: open - Opened by j-wags almost 2 years ago - 1 comment

#235 - Fix #234

Pull Request - State: closed - Opened by j-wags almost 2 years ago - 8 comments

#234 - Failing tests

Issue - State: closed - Opened by mattwthompson almost 2 years ago

#233 - Add `.pre-commit-config.yaml`

Pull Request - State: closed - Opened by mattwthompson almost 2 years ago - 10 comments

#232 - Add important information to bug reports

Pull Request - State: closed - Opened by Yoshanuikabundi almost 2 years ago - 1 comment

#230 - On the analysis of before and after data for a set of ligands

Issue - State: closed - Opened by ognjenperisic almost 2 years ago - 1 comment

#229 - Trouble running the example

Issue - State: closed - Opened by xiki-tempula almost 2 years ago - 10 comments

#228 - Add h5py shim in installation docs

Pull Request - State: closed - Opened by mattwthompson almost 2 years ago - 4 comments

#227 - h5py issue when installing openff-bespokefit

Issue - State: closed - Opened by xiki-tempula almost 2 years ago - 8 comments

#226 - minor typo in thoery.md

Pull Request - State: closed - Opened by xperrylinn about 2 years ago - 1 comment

#225 - Reformat with Black 23.1

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

#224 - The future of BespokeFit

Issue - State: open - Opened by Yoshanuikabundi about 2 years ago - 6 comments

#223 - Attempt to support forcebalance and forksbalance

Pull Request - State: closed - Opened by Yoshanuikabundi about 2 years ago - 6 comments

#222 - Add a barebones integration test to CI

Pull Request - State: closed - Opened by Yoshanuikabundi about 2 years ago - 5 comments

#221 - Use `openff-forcebalance` for optimizations

Pull Request - State: open - Opened by mattwthompson about 2 years ago - 24 comments

#220 - List available QC specs

Issue - State: open - Opened by mattwthompson about 2 years ago - 3 comments
Labels: documentation

#219 - GetMMFFPartialCharge

Issue - State: closed - Opened by GlockPL about 2 years ago - 3 comments

#218 - Integration tests!

Issue - State: open - Opened by Yoshanuikabundi about 2 years ago - 1 comment

#217 - Better track ForceBalance Failures

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

#216 - Optimization failed with openff-bespokefit 0.1.1 (ForceBalance 1.9.4)

Issue - State: closed - Opened by rvkrishnan30 about 2 years ago - 10 comments
Labels: external-dependencies

#215 - A problem with the optimization_schemas_from_molecules function

Issue - State: closed - Opened by ognjenperisic about 2 years ago - 2 comments

#213 - Error during optimization step with bespokefit 0.2.0

Issue - State: open - Opened by ctakacs about 2 years ago - 6 comments

#212 - Update Psi4 installation instructions

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#211 - Test with geomeTRIC 1.0

Pull Request - State: closed - Opened by mattwthompson about 2 years ago

#210 - Installation instructions unable to install new versions of OpenFF Toolkit and Psi4

Issue - State: closed - Opened by mattwthompson about 2 years ago - 2 comments
Labels: documentation, dependencies, external-dependencies

#209 - Test on `numpy =1.24`

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

#208 - Test on Python 3.9-3.10

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#207 - Add deployment tests workflow

Pull Request - State: open - Opened by mattwthompson about 2 years ago - 13 comments

#205 - Add release notes

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 1 comment

#204 - Fix linting workflow

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

#203 - Re-run CI

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 10 comments

#202 - Use micromamba in CI

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 3 comments

#201 - Bump conda-incubator/setup-miniconda from 2.1.1 to 2.2.0

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

#200 - Optimizations failing on large macromolecule

Issue - State: open - Opened by Yoshanuikabundi over 2 years ago - 7 comments

#199 - Add option to always keep temporary files

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

#198 - Support OpenFF Toolkit v0.11+

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

#197 - Bump codecov/codecov-action from 3.1.0 to 3.1.1

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

#196 - Bump actions/checkout from 2.4.0 to 3

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

#195 - Optimizer Error: Pymbar, Forcebalance

Issue - State: closed - Opened by MaTiHo over 2 years ago - 3 comments

#194 - Brief developer guide

Issue - State: open - Opened by Yoshanuikabundi over 2 years ago - 1 comment

#193 - Deal with connectivity changes in QC generation

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

#192 - Add a FAQ

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

#191 - Issue templates

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

#190 - optimizeGeometry() failed to converge

Issue - State: open - Opened by kexul over 2 years ago - 3 comments
Labels: bug, help wanted, external-dependencies

#189 - Failure report - terrible fits for some small molecules with two opposite formal charges

Issue - State: open - Opened by simonlichtinger over 2 years ago - 6 comments
Labels: bug, proton-transfer

#188 - Update quick start guide with MKL option with XTB

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

#187 - Interpretation / visualisation of fits

Issue - State: closed - Opened by simonlichtinger over 2 years ago - 3 comments
Labels: documentation, enhancement

#186 - Quantum caclulations crash with 'unknown error'

Issue - State: open - Opened by simonlichtinger over 2 years ago - 6 comments
Labels: bug, dependencies

#185 - Bump actions/setup-python from 3 to 4

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

#184 - Update Psi4 installation docs

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 3 comments

#183 - Issue when running with psi4 - installation problem?

Issue - State: closed - Opened by simonlichtinger over 2 years ago - 7 comments
Labels: documentation, dependencies

#182 - Add Psi4 installers

Pull Request - State: closed - Opened by mattwthompson over 2 years ago - 3 comments

#181 - About the way soft torsion are identified

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

#180 - Install xTB using MKL backend

Issue - State: closed - Opened by xiki-tempula over 2 years ago - 7 comments
Labels: documentation, dependencies