Ecosyste.ms: Issues

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

GitHub / openforcefield/openff-forcefields issues and pull requests

#77 - Use vdWHandler 0.4 in water models and scripts

Pull Request - State: open - Opened by mattwthompson over 1 year ago - 2 comments

#76 - Add TIP4P-EW

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

#75 - Add SPC/E

Pull Request - State: open - Opened by mattwthompson over 1 year ago - 2 comments

#74 - Add SPC/E

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

#73 - Add TIP4P-EW

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

#72 - Inclusion of atoms relevant for electrolyte design.

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

#71 - Add Sage citation

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

#70 - Switch to `setup-micromamba`

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

#69 - OPC3, TIP4P-FB, and ions for TIP3P-FB

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

#68 - Skip sigma comparion when epsilons are both zero

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

#67 - Add 2.1.0 and update readme

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

#66 - Update for NEP 29

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

#65 - Add OPC water model

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

#64 - Distorted sulfonamide geometries in 2.1.0-rc.1

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

#63 - Simplify .zenodo.json since zenodo complained and didn't make a doi

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

#62 - Add openff-2.1.0-rc.1

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

#61 - 2022.02.1 release prep

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

#60 - A problem with cyclopropane proper torsion term

Issue - State: open - Opened by drmeister almost 2 years ago - 3 comments

#59 - Use micromamba in canary workflow

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

#58 - 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 - 2 comments
Labels: dependencies

#57 - Add water models

Pull Request - State: closed - Opened by mattwthompson about 2 years ago - 16 comments

#55 - Add water models

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

#54 - Use Micromamba in CI

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

#53 - Unclear origin of 90- and 270-degree angle torsion phases

Issue - State: open - Opened by mattwthompson over 2 years ago - 3 comments

#52 - Add 'How to cite' section, update other details in README

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

#51 - Do not fail codecov if upload fails

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

#50 - Bump codecov/codecov-action from 2.1.0 to 3

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#49 - Update CI

Pull Request - State: closed - Opened by mattwthompson almost 3 years ago - 4 comments

#48 - Bump actions/checkout from 2.4.0 to 3

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago
Labels: dependencies

#46 - Bump actions/checkout from 2.3.5 to 2.4.0

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#45 - Bump actions/checkout from 2.3.4 to 2.3.5

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#44 - Add openff-2.0.0

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

#43 - Move away from matching most recent FF version to the version of this package

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

#42 - Add openff-2.0.0-rc.2

Pull Request - State: closed - Opened by j-wags over 3 years ago

#41 - openff-1.3.1

Pull Request - State: closed - Opened by j-wags over 3 years ago

#40 - openff-2.0.0-rc.1

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

#39 - Bump actions/checkout from 2 to 2.3.4

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#38 - Bump conda-incubator/setup-miniconda from 2 to 2.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#37 - Version 1.3.1-alpha.1 Parsley

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

#36 - Update readme to refer to openff-toolkit package

Pull Request - State: closed - Opened by j-wags almost 4 years ago

#35 - Add issue templates

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

#34 - Non-integer charges

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

#32 - Test on Python 3.8 and 3.9

Pull Request - State: closed - Opened by mattwthompson about 4 years ago

#31 - Bump conda-incubator/setup-miniconda from v1 to v2

Pull Request - State: closed - Opened by dependabot[bot] about 4 years ago
Labels: dependencies

#30 - Add dependabot

Pull Request - State: closed - Opened by mattwthompson about 4 years ago

#29 - Two molecules that can be parameterized are failing in simulations

Issue - State: closed - Opened by j-wags about 4 years ago - 5 comments

#28 - Add finer-grained "canary" tests

Issue - State: open - Opened by j-wags about 4 years ago

#27 - Add coverage canary tests

Pull Request - State: closed - Opened by mattwthompson about 4 years ago - 5 comments

#26 - Version 1.3.0 Parsley

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

#25 - Version 1.3.0 Parsley

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

#24 - Fix logic to run canary tests on all *.offxml files

Pull Request - State: closed - Opened by mattwthompson over 4 years ago

#23 - Dry run of canary workflow

Pull Request - State: closed - Opened by mattwthompson over 4 years ago - 1 comment

#22 - Add "canary" workflow for HMR simulations [WIP]

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

#21 - Automate running HMR "canary" tests before release

Issue - State: open - Opened by j-wags over 4 years ago - 2 comments

#20 - Add 1.2.1 release candidates

Pull Request - State: closed - Opened by j-wags over 4 years ago

#19 - Parlsey 1.2.0 fails on HMR simulations with propyne-containing molecules

Issue - State: closed - Opened by j-wags over 4 years ago - 9 comments

#18 - Change TypeError to OSError

Pull Request - State: closed - Opened by mattwthompson over 4 years ago

#17 - Exception for invalid force field file changed

Issue - State: closed - Opened by mattwthompson over 4 years ago - 1 comment

#16 - hydroxyl hydrogens correction

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

#15 - Whitespace irregularities in 1.2.0

Issue - State: closed - Opened by j-wags over 4 years ago

#14 - add monoatomic ion charges to 1.2.0

Pull Request - State: closed - Opened by j-wags over 4 years ago

#13 - Add version 1.2.0 "Parsley" force field

Pull Request - State: closed - Opened by hyejang over 4 years ago - 1 comment

#12 - GitHub Actions migration

Pull Request - State: closed - Opened by mattwthompson over 4 years ago - 7 comments

#11 - Fix CI

Pull Request - State: closed - Opened by j-wags almost 5 years ago - 3 comments

#10 - Added `LibraryCharges` for monatomic ions in 1.1.1

Pull Request - State: closed - Opened by dotsdl almost 5 years ago

#9 - Added `LibraryCharges` for monatomic ions in 1.0.1

Pull Request - State: closed - Opened by dotsdl almost 5 years ago - 1 comment

#8 - Added `LibraryCharges` for monatomic ions

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

#7 - Initial addition of "future releases"

Pull Request - State: closed - Opened by j-wags almost 5 years ago

#6 - Version 1.1.0 Parsley

Pull Request - State: closed - Opened by hyejang almost 5 years ago - 6 comments

#5 - Add library charges for monatomic ions?

Issue - State: closed - Opened by davidlmobley almost 5 years ago - 7 comments

#4 - Water and ions

Issue - State: closed - Opened by davidlmobley almost 5 years ago - 3 comments

#3 - Standard release process

Issue - State: closed - Opened by j-wags over 5 years ago - 1 comment
Labels: documentation

#2 - Parsley release

Pull Request - State: closed - Opened by j-wags over 5 years ago

#1 - Add openff-1.0.0-RC2

Pull Request - State: closed - Opened by j-wags over 5 years ago - 1 comment