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 #366
• Check that qc_record.extras exists before accessing it by @ntBre in #370

New Contributors

• @mikemhenry made their first contribution in #366
• @ntBre made their first contribution in #370

Full Changelog: 0.4.0...0.4.1

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

Full Changelog: 0.3.0...0.4.0

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• Do not cite Rosemary by @mattwthompson in #331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

Full Changelog: 0.2.3...0.3.0

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

Full Changelog: 0.2.2...0.2.3

0.2.2

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

What's Changed

• Fix #259 by @Yoshanuikabundi in #260

Full Changelog: 0.2.1...0.2.2

0.2.1

What's Changed

New behavior

• Add option to always keep temporary files by @Yoshanuikabundi in #199

Bugs fixed

• Fix #234 by @j-wags in #235
• Integration fixes by @jthorton in #243
• QC-program keywords by @jthorton in #239

Improved Docs

• Update Psi4 installation instructions by @mattwthompson in #212
• Fix typo in theory docs by @xperrylinn in #226

New Contributors

• @xperrylinn made their first contribution in #226

Full Changelog: 0.2.0...0.2.1

0.2.0

New Features

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

Full Changelog: 0.1.3...0.2.0

0.1.3

Bug Fixes and New Features

• Deal with connectivity changes in QC generation by @Yoshanuikabundi in #193
• Create single-file installers by @mattwthompson in #161

Documentation Updates

• Proofread docs and expand bespoke-workflows by @Yoshanuikabundi in #156
• Update Psi4 installation docs by @mattwthompson in #184
• Update quick start guide with MKL option with XTB by @mattwthompson in #188
• Issue templates by @mattwthompson in #191
• Add a FAQ by @Yoshanuikabundi in #192

Full Changelog: 0.1.2...0.1.3

0.1.2

Bug Fixes and New Features

• Support single FB jobs by @jthorton in #151
• Fix SMIRNOFF angle prior literal validator by @SimonBoothroyd in #169
• Include non-OpenEye tests in CI by @mattwthompson in #170

Documentation Updates

• Add XTB to optional dependencies docs by @SimonBoothroyd in #148
• ANI install instructions by @jthorton in #149
• Theory docs suggestions by @SimonBoothroyd in #147
• Theory page in docs by @Yoshanuikabundi in #137
• Update quick start guide to use psi4-ambertools stack by @j-wags in #172

Full Changelog: 0.1.1...0.1.2

0.1.1

Bug Fixes

• Replace settings variable with a function by @SimonBoothroyd in #134
• Deduplicate symmetry equivalent fragments by @jthorton in #142
• Overhaul executor <-> redis interface by @SimonBoothroyd in #144

New Features

• Multi-molecule submissions via the CLI by @jthorton in #140
• Add CLI override for default bespoke QC spec by @SimonBoothroyd in #138
• Parallel torsiondrives by @jthorton in #143
• Add option to list CLI to filter by status by @SimonBoothroyd in #145
• Force field combining by @jthorton in #146

Full Changelog: 0.1.0...0.1.1