Ecosyste.ms: Issues

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

GitHub / openforcefield/openff-qcsubmit issues and pull requests

#227 - Filtering persistent cache

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

#226 - Testing fix

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

#225 - Testing fixes

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

#224 - Task export for torsiondrive datasets

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

#223 - ConformerRMSDFilter incorrectly orders atoms

Issue - State: open - Opened by amcisaac over 1 year ago - 2 comments

#222 - GeometricProcedure.get_optimzation_keywords is misspelled

Issue - State: open - Opened by ntBre over 1 year ago - 5 comments

#220 - Use Psi4 1.8

Pull Request - State: open - Opened by mattwthompson over 1 year ago - 4 comments

#219 - Re-run linters

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

#218 - Set up `pre-commit`, re-run linters

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

#216 - QCSubmit cannot process some existing datasets

Issue - State: open - Opened by mattwthompson over 1 year ago - 6 comments
Labels: question

#215 - Add link to ecosystem docs

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

#214 - Update Psi4 version used in tests?

Issue - State: open - Opened by mattwthompson almost 2 years ago - 5 comments

#213 - Update for Black 23

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

#212 - Do not call `python setup.py`

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

#211 - CI failing to to installation errors

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

#210 - Update `get_torsion` for OpenFF Toolkit 0.12

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

#209 - OpenFF Toolkit 0.12.0 breaks some tests

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

#208 - Add 0.4.0 release notes

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

#207 - Add 0.3.2 release notes

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

#206 - Improve compatibility with non-Psi4 engines

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

#205 - Use micromamba in CI

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

#204 - Toolkit 0.11 support

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

#203 - Toolkit 0.11 support

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

#202 - Support multi-dimensional TorsionDrive grid indices

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

#201 - `cached_query_torsion_drive_results` fails for multi-dimensional grid ids

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

#200 - dataset.visualize `might` fail with rdkit backend

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

#199 - Switch to using QCElemental `Molecule.identifiers` for CMILES and friends?

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

#198 - Docs update

Pull Request - State: closed - Opened by Yoshanuikabundi almost 3 years ago

#197 - Export results to HDF5

Issue - State: open - Opened by jthorton almost 3 years ago

#196 - Export basic datasets to hdf5

Pull Request - State: open - Opened by jthorton almost 3 years ago - 1 comment

#195 - [WIP] Changes to `openff-qcsubmit` to use `next` QCFractal

Pull Request - State: open - Opened by dotsdl almost 3 years ago - 27 comments

#194 - Expose trajectory protocol for optimization datasets

Pull Request - State: open - Opened by dotsdl almost 3 years ago - 1 comment

#193 - Target torsion smarts support for fragmentation

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 1 comment

#191 - update the releasehistory

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 1 comment

#190 - Release 0.3.1

Issue - State: closed - Opened by dotsdl almost 3 years ago - 4 comments

#189 - Fixes to tests for latest pytest, prod QCA dataset changes

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

#188 - Tests choking on public QCA `Dataset` "OpenFF BCC Refit Study COH v1.0"

Issue - State: closed - Opened by dotsdl almost 3 years ago - 3 comments

#187 - Fix dataset record queries with nans

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 1 comment

#185 - Testing fix

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#184 - Result collections with None inchikeys

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#182 - update `master` -> `main`

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#181 - Clear Error for missing inputs

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#180 - Multi-component system update

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#179 - Support skipping deduplication with dataset factories

Issue - State: open - Opened by chapincavender about 3 years ago

#178 - Deserializer Error Fix

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#177 - Tdrive constraints

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#176 - `deserialize` should raise `FileNotFound`

Issue - State: closed - Opened by SimonBoothroyd about 3 years ago

#175 - Fix dftd3 compute updates

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#173 - Added allowance for list of floats to QCSpec.keywords

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

#172 - Use of `additional_keywords` for per-torsiondrive-entry constraints

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

#171 - Docs fix

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#170 - change docs builds to mamba

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#169 - Testing fixes

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#168 - cannot retrieve result collection from local fractal instance

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

#167 - Dihedral constraints for non-driven dihedrals in TorsionDrives

Issue - State: closed - Opened by chapincavender over 3 years ago - 4 comments

#166 - Implicit CMILES

Issue - State: open - Opened by jthorton over 3 years ago

#165 - HDF5 support

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

#164 - Support for psi4 None basis

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

#163 - Switch results to fix hydrogen inchikey

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#162 - Add minimum N conformers result filter

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#161 - Zenodo DOI?

Issue - State: open - Opened by jchodera over 3 years ago - 1 comment

#160 - Update OpenMM imports for 7.6 and backwards compatibility

Pull Request - State: closed - Opened by mattwthompson over 3 years ago - 1 comment

#159 - Filter by keywords when mapping to basic collection

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#158 - Toolkit registry

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#157 - Dihedral selection update

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#156 - Order torsiondrive results

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#155 - Add GridOptimization Colllection support

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

#154 - QCEngine tasks

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#153 - add ChargeFilter to the docs

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#152 - Split MMSpec and MLSpec from QCSpec

Issue - State: open - Opened by jthorton over 3 years ago

#151 - Charge filter

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#150 - Expose keywords via the QCSpec

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#149 - Torsion selection rework

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

#148 - Fix retrieving data from snowflake server

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#147 - Make `long_description_url` metadata optional

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#146 - Switch theme to openff-sphinx-theme

Pull Request - State: closed - Opened by Yoshanuikabundi over 3 years ago - 1 comment

#145 - Add result collection examples

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

#144 - Fix mocking imports for sphinx doc builds

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#143 - Migrate the documentation to use sphinx

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#142 - Refactor molecules to pdf into utility module

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#141 - Add API to summarize result collection SMIRNOFF coverage

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 4 comments

#140 - Add result filter for unperceivable 3D stereochemistry

Pull Request - State: closed - Opened by SimonBoothroyd over 3 years ago - 1 comment

#139 - Add conformer RMSD result filter

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

#138 - LowestEnergyFilter

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#137 - Remove atom maps

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#136 - Fragmenter update

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#135 - Component result update

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#134 - Make non-standard attributes optional

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#133 - Component/Factory update

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

#132 - Rotor update

Pull Request - State: closed - Opened by jthorton over 3 years ago - 1 comment

#131 - Problem when input mol has atom map

Issue - State: closed - Opened by j-wags over 3 years ago - 1 comment

#130 - Local dataset validation

Issue - State: open - Opened by jthorton almost 4 years ago

#129 - Add optimization result collection to basic result collection

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

#128 - Fix key error when entry not in result query

Pull Request - State: closed - Opened by SimonBoothroyd almost 4 years ago - 1 comment

#127 - Results Element filter

Pull Request - State: closed - Opened by jthorton almost 4 years ago - 1 comment