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Recent Releases of openff-bespokefit

openff-bespokefit - 0.4.3

This release updates the test suite, and doesn't affect the public API or behaviors.

What's Changed

  • Add CODEOWNERS file by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/392
  • Drop single-file installer action by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/395
  • Fix #397 by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/398

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.4.2...0.4.3

- Python
Published by j-wags 10 months ago

openff-bespokefit - 0.4.2

This release updates and extends the test suite, and doesn't affect the public API or behaviors.

What's Changed

  • Fix CI by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/372
  • Add deployment tests workflow by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/207
  • Bump codecov/codecov-action from 4 to 5 by @dependabot in https://github.com/openforcefield/openff-bespokefit/pull/371
  • Bump mamba-org/setup-micromamba from 1 to 2 by @dependabot in https://github.com/openforcefield/openff-bespokefit/pull/364
  • Set optimizer memory limit in CI by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/380
  • Update QCSubmit cache with new `GeometricProcedure by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/384
  • 0.4.2 release prep by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/388

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.4.1...0.4.2

- Python
Published by j-wags 12 months ago

openff-bespokefit - 0.4.1

This release improves some documentation and fixes an error that can occur when records are fetched from QCArchive.

What's Changed

  • Update install steps by @mikemhenry in https://github.com/openforcefield/openff-bespokefit/pull/366
  • Check that qc_record.extras exists before accessing it by @ntBre in https://github.com/openforcefield/openff-bespokefit/pull/370

New Contributors

  • @mikemhenry made their first contribution in https://github.com/openforcefield/openff-bespokefit/pull/366
  • @ntBre made their first contribution in https://github.com/openforcefield/openff-bespokefit/pull/370

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.4.0...0.4.1

- Python
Published by j-wags over 1 year ago

openff-bespokefit - 0.4.0

This release adds the BespokeFit client. See the docs for more details.

What's Changed

  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openforcefield/openff-bespokefit/pull/333
  • Pseudo-privatize tests by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/334
  • Pin QCPortal to 0.53 by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/337
  • Update a test for QCPortal 0.54 by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/338
  • Use Sage 2.2.0 RC1 as default by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/307
  • clarify that API example in quickstart expects jupyter notebook and provide command line instructions by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/348
  • Also test on Python 3.11 by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/332
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openforcefield/openff-bespokefit/pull/352
  • Avoid RDKit 2024.03.4 by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/353
  • Revert "Avoid RDKit 2024.03.4" by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/355
  • BespokeFit client by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/351
  • Fix CI failures by changing micromamba action settings by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/359

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.3.0...0.4.0

- Python
Published by j-wags over 1 year ago

openff-bespokefit - 0.3.0

This is a minor release that adds compatibility with QCFractal >=0.50 and removes it with QCFractal <0.49.

What's Changed

  • Fix install instructions by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/308
  • Bump actions/upload-artifact from 3 to 4 by @dependabot in https://github.com/openforcefield/openff-bespokefit/pull/311
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openforcefield/openff-bespokefit/pull/313
  • Update test environments by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/317
  • Bump codecov/codecov-action from 3 to 4 by @dependabot in https://github.com/openforcefield/openff-bespokefit/pull/318
  • Use Psi4 1.9 in documentation by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/312
  • Fix #319 by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/320
  • Cache update docs by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/321
  • Set up API token in uploading coverage reports by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/324
  • Document XTB/QCEngine incompatibility by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/325
  • Bump tests to Python 3.10 by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/327
  • Repair documentation of environment variables by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/329
  • Do not cite Rosemary by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/331
  • Use new QCFractal by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/280

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.2.3...0.3.0

- Python
Published by j-wags almost 2 years ago

openff-bespokefit - 0.2.3

This is a patch release adding some reliability and performance improvements and updating some documentation.

What's Changed

  • Update Python versions in tests by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/266
  • Switch to setup-micromamba by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/265
  • Worker launch CLI by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/272
  • Parallel torsiondrive optimisations by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/277
  • Retry failed QM single points by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/279
  • Fix #283 by pinning anyio<4 by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/284
  • Bump codecov/codecov-action from 3.1.1 to 3.1.4 by @dependabot in https://github.com/openforcefield/openff-bespokefit/pull/263
  • Bump actions/checkout from 3 to 4 by @dependabot in https://github.com/openforcefield/openff-bespokefit/pull/285
  • Update tests to use ForceBalance 1.9.6 and OFFTK 0.14.4 by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/286
  • Update versioneer by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/291
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openforcefield/openff-bespokefit/pull/287
  • Do not recommend conda in docs by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/288
  • Constrain to old QCSubmit by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/296
  • Update installation docs by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/299
  • Fix rendering by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/300
  • Finalize 0.2.3 release notes by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/301

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.2.2...0.2.3

- Python
Published by mattwthompson over 2 years ago

openff-bespokefit - 0.2.2

This is a patch release fixing a bug in some Python workflows.

What's Changed

  • Fix #259 by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/260

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.2.1...0.2.2

- Python
Published by Yoshanuikabundi almost 3 years ago

openff-bespokefit - 0.2.1

What's Changed

New behavior

  • Add option to always keep temporary files by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/199

Bugs fixed

  • Fix #234 by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/235
  • Integration fixes by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/243
  • QC-program keywords by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/239

Improved Docs

  • Update Psi4 installation instructions by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/212
  • Fix typo in theory docs by @xperrylinn in https://github.com/openforcefield/openff-bespokefit/pull/226

New Contributors

  • @xperrylinn made their first contribution in https://github.com/openforcefield/openff-bespokefit/pull/226

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.2.0...0.2.1

- Python
Published by Yoshanuikabundi almost 3 years ago

openff-bespokefit - 0.2.0

New Features

  • Compatibility OpenFF Toolkit 0.11.x by @Yoshanuikabundi in #198

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.1.3...0.2.0

- Python
Published by mattwthompson about 3 years ago

openff-bespokefit - 0.1.3

Bug Fixes and New Features

  • Deal with connectivity changes in QC generation by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/193
  • Create single-file installers by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/161

Documentation Updates

  • Proofread docs and expand bespoke-workflows by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/156
  • Update Psi4 installation docs by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/184
  • Update quick start guide with MKL option with XTB by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/188
  • Issue templates by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/191
  • Add a FAQ by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/192

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.1.2...0.1.3

- Python
Published by mattwthompson over 3 years ago

openff-bespokefit - 0.1.2

Bug Fixes and New Features

  • Support single FB jobs by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/151
  • Fix SMIRNOFF angle prior literal validator by @SimonBoothroyd in https://github.com/openforcefield/openff-bespokefit/pull/169
  • Include non-OpenEye tests in CI by @mattwthompson in https://github.com/openforcefield/openff-bespokefit/pull/170

Documentation Updates

  • Add XTB to optional dependencies docs by @SimonBoothroyd in https://github.com/openforcefield/openff-bespokefit/pull/148
  • ANI install instructions by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/149
  • Theory docs suggestions by @SimonBoothroyd in https://github.com/openforcefield/openff-bespokefit/pull/147
  • Theory page in docs by @Yoshanuikabundi in https://github.com/openforcefield/openff-bespokefit/pull/137
  • Update quick start guide to use psi4-ambertools stack by @j-wags in https://github.com/openforcefield/openff-bespokefit/pull/172

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.1.1...0.1.2

- Python
Published by j-wags almost 4 years ago

openff-bespokefit - 0.1.1

Bug Fixes

  • Replace settings variable with a function by @SimonBoothroyd in https://github.com/openforcefield/openff-bespokefit/pull/134
  • Deduplicate symmetry equivalent fragments by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/142
  • Overhaul executor <-> redis interface by @SimonBoothroyd in https://github.com/openforcefield/openff-bespokefit/pull/144

New Features

  • Multi-molecule submissions via the CLI by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/140
  • Add CLI override for default bespoke QC spec by @SimonBoothroyd in https://github.com/openforcefield/openff-bespokefit/pull/138
  • Parallel torsiondrives by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/143
  • Add option to list CLI to filter by status by @SimonBoothroyd in https://github.com/openforcefield/openff-bespokefit/pull/145
  • Force field combining by @jthorton in https://github.com/openforcefield/openff-bespokefit/pull/146

Full Changelog: https://github.com/openforcefield/openff-bespokefit/compare/0.1.0...0.1.1

- Python
Published by jthorton almost 4 years ago

openff-bespokefit - 0.1.0

The first major release of bespokefit intended for public use. For more information see the documentation.

- Python
Published by jthorton about 4 years ago

openff-bespokefit - 0.0.1

A proof of concept release to preserve the state of the code at the time of the OpenFF bespokefit workshop.

- Python
Published by jthorton over 4 years ago