openforcefield/openff-recharge issues and pull requests

#140 - Finalize 0.5.0 release

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

#139 - [DNM] Test on OpenFF Toolkit 0.13 and 0.14

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

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago - 1 comment

#137 - Update virtual sites to 0.11+

Pull Request - State: closed - Opened by lilyminium over 1 year ago - 6 comments

#136 - Virtual site handling needs updating

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

#135 - Switch to `setup-micromamba`

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

#134 - Add requires_package decorators to toolkit functions

Pull Request - State: closed - Opened by lilyminium over 1 year ago - 9 comments

#133 - match_smirks requires openeye

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

#132 - Update a test for Interchange changes

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

#131 - Re-jig BCCs to be more specific

Pull Request - State: open - Opened by lilyminium almost 2 years ago - 2 comments

#130 - Add link to OpenFF install guide

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

#129 - BCC generation and assignment goes specific -> general

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

#128 - Assorted updates

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

#127 - Pin Sphinx 4.x

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

#126 - Update modules used in virtual site fitting

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

#125 - Refactor to use openff-toolkit 0.11.0

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

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

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

#123 - Add upper constraint on toolkit

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

#122 - Update for OpenFF Toolkit 0.11.0

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

#121 - `MissingOptionalDependency` -> `MissingOptionalDependencyError`

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

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

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

#119 - Fix exception when objective term matches no v-sites

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#118 - Fix generating AM1BCC charges using the `QCChargeGenerator`

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#117 - Bump codecov/codecov-action from 3.0.0 to 3.1.0

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

#116 - Fix generating position of multiple v-sites

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#115 - Update to OpenFF Toolkit 0.10.5

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#114 - Add support for XTB charges

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#113 - Add option to not generate ESP / electric field

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#112 - Bump codecov/codecov-action from 2.1.0 to 3.0.0

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

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

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

#110 - Fix stereochemistry dropped by RESP parameter

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#109 - Including phosphorus patterns?

Issue - State: closed - Opened by maxentile almost 3 years ago - 2 comments

#108 - Fix generating dummy RESP initial charges

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#107 - Add option to minimize conformer with psi4

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#106 - Initial support for generating RESP charges

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 2 comments
Labels: enhancement

#105 - Support library charges with duplicate indices

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#104 - Add symmetry and SMILES tagging utilities

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#103 - Drop `cmiles` dependency

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#102 - Fix from QC molecule with undefined stereo

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#101 - Refactor QC charge generation into new submodule

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#100 - Add initial theory document

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: documentation, enhancement

#99 - Add initial documentation

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: documentation, enhancement

#98 - Fix optimization term matrix ordering

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: bug

#97 - Make framework independent of OpenEye

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 1 comment
Labels: enhancement

#96 - Add initial support for arbitrary base charges

Pull Request - State: closed - Opened by SimonBoothroyd almost 3 years ago - 5 comments
Labels: enhancement

#95 - Bump actions/checkout from 2.4.0 to 3

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

#94 - Bump actions/setup-python from 2.3.1 to 3

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 4 comments
Labels: dependencies

#93 - Bump actions/setup-python from 2.3.1 to 2.3.2

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

#92 - Fix attaching units to `None` electric field from QCF

Pull Request - State: closed - Opened by SimonBoothroyd about 3 years ago - 1 comment
Labels: bug

#91 - Add support for generating MSK grids

Pull Request - State: closed - Opened by SimonBoothroyd about 3 years ago - 1 comment
Labels: enhancement

#90 - Add units and clean-up project structure

Pull Request - State: closed - Opened by SimonBoothroyd about 3 years ago - 1 comment
Labels: enhancement

#89 - Pin dependency after openff-toolkit/1159 resolved

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

#88 - Fix flaky QC tests and use released toolkit

Pull Request - State: closed - Opened by SimonBoothroyd about 3 years ago - 1 comment
Labels: ci

#87 - Bump actions/setup-python from 2.3.0 to 2.3.1

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

#86 - Bump actions/setup-python from 2.2.2 to 2.3.0

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

#85 - Bump actions/checkout from 2.3.4 to 2.4.0

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

#84 - 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

#83 - Merz-Singh-Kollman (MSK) shell support for ESP points

Issue - State: closed - Opened by wwilla7 over 3 years ago - 1 comment

#82 - Bump codecov/codecov-action from 2.0.2 to 2.1.0

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

#81 - Bump codecov/codecov-action from 2.0.2 to 2.0.3

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

#80 - Fix `numpy` example and add to CI

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

#79 - Add pyro example

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

#78 - Split `evaluate` term into `predict` and `loss`

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

#77 - Refactor the examples

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

#76 - Add helper method to combine objective terms

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

#75 - Add support for optimizing v-site coordinates

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

#74 - Abstract tensor operations into new utility

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

#73 - Add convenience methods to vectorize collections

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

#72 - Add 'autodiff-able' function to compute v-site positions

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

#71 - Migrate to `openff-utilities`

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

#70 - Bump codecov/codecov-action from 2.0.1 to 2.0.2

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

#69 - Update CI versions and pin h5py

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

#68 - Bump codecov/codecov-action from 1 to 2.0.1

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

#67 - 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

#66 - 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

#65 - Bump actions/setup-python from 2.2.1 to 2.2.2

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

#64 - Bump codecov/codecov-action from 1 to 1.5.0

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

#63 - Add Initial V-Site Support

Pull Request - State: closed - Opened by trevorgokey almost 4 years ago - 2 comments
Labels: enhancement

#62 - Bump actions/setup-python from v2.2.1 to v2.2.2

Pull Request - State: closed - Opened by dependabot[bot] almost 4 years ago - 1 comment
Labels: dependencies

#61 - Revert gau2grid Pin

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

#60 - Pin gau2grid to Resolve QCF CI Failures

Pull Request - State: closed - Opened by SimonBoothroyd about 4 years ago - 2 comments
Labels: ci

#59 - Support SMIRNOFF BCCs with Implicit Reverse Value

Pull Request - State: closed - Opened by SimonBoothroyd about 4 years ago - 1 comment
Labels: enhancement

#58 - Migrate to OpenFF Toolkit

Pull Request - State: closed - Opened by SimonBoothroyd about 4 years ago - 1 comment
Labels: enhancement

#57 - Bump actions/setup-python from v2.1.4 to v2.2.1

Pull Request - State: closed - Opened by dependabot[bot] about 4 years ago - 3 comments
Labels: dependencies

#56 - Bump actions/setup-python from v2.1.4 to v2.2.0

Pull Request - State: closed - Opened by dependabot[bot] about 4 years ago - 3 comments
Labels: dependencies

#55 - Add CLI to Reconstruct the ESP / EF from QCA Results

Pull Request - State: closed - Opened by SimonBoothroyd about 4 years ago - 1 comment
Labels: enhancement

#48 - Add Dependabot for GHA

Pull Request - State: closed - Opened by mattwthompson about 4 years ago - 1 comment
Labels: ci

#45 - Catch Generate CLI Exceptions

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: bug

#24 - Generalise `BCCGenerator.applied_corrections`

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago
Labels: enhancement

#23 - Exclude Lines from Codecov Which Shouldn't be Tested

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: ci

#22 - Store Grid and ESP Settings Uniquely in the Database

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

#21 - Rename inverse_distance_matrix

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

#20 - Standardise Syntax of ESPGenerator

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

#19 - Add Inverse Distance Matrix Utility

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

#18 - Add SQLite Store for Calculated ESP Data

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

#17 - Fix AM1BCC Aromaticity for Fused Aromatic Rings

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: bug

#15 - Fix AM1BCC Aromaticity Model for Acenaphthene

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: bug

#12 - Expose the AM1 Optimize and Symmetrize Options

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

#11 - Guess Stereochemistry from SMILES

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

#10 - Expand BCC Smirks to Nitrogen and Halogens

Pull Request - State: closed - Opened by SimonBoothroyd over 4 years ago - 1 comment
Labels: enhancement

GitHub / openforcefield/openff-recharge issues and pull requests