Recent Releases of janus-core
janus-core - v0.8.3
What's Changed
- Fix Colab data and instructions by @ElliottKasoar in https://github.com/stfc/janus-core/pull/571
- Add PET-MAD by @ElliottKasoar in https://github.com/stfc/janus-core/pull/575
- Add UMA by @ElliottKasoar in https://github.com/stfc/janus-core/pull/574
- Fix dev CI by @ElliottKasoar in https://github.com/stfc/janus-core/pull/576
- Add calculator option for dispersion correction by @ElliottKasoar in https://github.com/stfc/janus-core/pull/573
- Fix tutorials by @ElliottKasoar in https://github.com/stfc/janus-core/pull/577
- Use uv build and fix built content by @ElliottKasoar in https://github.com/stfc/janus-core/pull/579
- Revert "bump version for release 0.8.3" by @ElliottKasoar in https://github.com/stfc/janus-core/pull/578
Full Changelog: https://github.com/stfc/janus-core/compare/v0.8.2...v0.8.3
- Python
Published by github-actions[bot] 11 months ago
janus-core - v0.8.2
What's Changed
- Update docs by @ElliottKasoar in https://github.com/stfc/janus-core/pull/560
- Update deps by @ElliottKasoar in https://github.com/stfc/janus-core/pull/561
- Add example config files by @ElliottKasoar in https://github.com/stfc/janus-core/pull/558
- Tidy by @ElliottKasoar in https://github.com/stfc/janus-core/pull/559
- Add warning for deprecated CLI parameters by @ElliottKasoar in https://github.com/stfc/janus-core/pull/562
- Update minimize_kwargs CLI help by @ElliottKasoar in https://github.com/stfc/janus-core/pull/565
- Update user guide by @ElliottKasoar in https://github.com/stfc/janus-core/pull/564
- Fix documentation by @ElliottKasoar in https://github.com/stfc/janus-core/pull/566
- Add parameter deprecation guide by @ElliottKasoar in https://github.com/stfc/janus-core/pull/563
Full Changelog: https://github.com/stfc/janus-core/compare/v0.8.1...v0.8.2
- Python
Published by github-actions[bot] 12 months ago
janus-core - v0.8.1
What's Changed
- Fix an incorrect pressure unit in the documentation by @trdurrant in https://github.com/stfc/janus-core/pull/552
- Fix HTTPErrors in testing by @ElliottKasoar in https://github.com/stfc/janus-core/pull/553
- Fix some minor typos in the documentation by @trdurrant in https://github.com/stfc/janus-core/pull/554
- Update dpa by @ElliottKasoar in https://github.com/stfc/janus-core/pull/555
- Added plumed for metadynamics simulations by @carlosbornes in https://github.com/stfc/janus-core/pull/526
New Contributors
- @carlosbornes made their first contribution in https://github.com/stfc/janus-core/pull/526
Full Changelog: https://github.com/stfc/janus-core/compare/v0.8.0...v0.8.1
- Python
Published by github-actions[bot] about 1 year ago
janus-core - v0.8.0
What's Changed
- Fix ASE by @ElliottKasoar in https://github.com/stfc/janus-core/pull/513
- Catch connection error for GRACE by @ElliottKasoar in https://github.com/stfc/janus-core/pull/511
- Fix tox by @ElliottKasoar in https://github.com/stfc/janus-core/pull/514
- Fix codecarbon by @ElliottKasoar in https://github.com/stfc/janus-core/pull/520
- Fix catching BadZipFile by @ElliottKasoar in https://github.com/stfc/janus-core/pull/516
- Update README tutorial links (source files moved) by @trdurrant in https://github.com/stfc/janus-core/pull/524
- Fix error catching in tests by @ElliottKasoar in https://github.com/stfc/janus-core/pull/527
- Rename NEB structures input by @ElliottKasoar in https://github.com/stfc/janus-core/pull/529
- Add MD progress bar by @ElliottKasoar in https://github.com/stfc/janus-core/pull/521
- Run CLI tutorials by @ElliottKasoar in https://github.com/stfc/janus-core/pull/517
- Tidy NEB error handling and tests by @ElliottKasoar in https://github.com/stfc/janus-core/pull/530
- Rename model path by @ElliottKasoar in https://github.com/stfc/janus-core/pull/528
- updated the uninstall command in all colab notebooks by @catastropiyush in https://github.com/stfc/janus-core/pull/531
- Remove default arch by @ElliottKasoar in https://github.com/stfc/janus-core/pull/532
- Fix building documentation by @ElliottKasoar in https://github.com/stfc/janus-core/pull/537
- Update tutorials by @ElliottKasoar in https://github.com/stfc/janus-core/pull/534
- Fix documentation warnings by @ElliottKasoar in https://github.com/stfc/janus-core/pull/535
- Update mace by @ElliottKasoar in https://github.com/stfc/janus-core/pull/538
- Fix typer by @ElliottKasoar in https://github.com/stfc/janus-core/pull/541
- Remove DGL MLIPs for Windows by @ElliottKasoar in https://github.com/stfc/janus-core/pull/539
- Update Orb by @ElliottKasoar in https://github.com/stfc/janus-core/pull/540
- Check exact and fuzzy matches in Stats by @harveydevereux in https://github.com/stfc/janus-core/pull/505
- Fix writing optimisation trajectory to new directory by @ElliottKasoar in https://github.com/stfc/janus-core/pull/542
- Fix docs warnings by @ElliottKasoar in https://github.com/stfc/janus-core/pull/545
- Add config type by @ElliottKasoar in https://github.com/stfc/janus-core/pull/543
- Add fairchem architectures by @alinelena in https://github.com/stfc/janus-core/pull/421
- Rename filter by @ElliottKasoar in https://github.com/stfc/janus-core/pull/546
New Contributors
- @trdurrant made their first contribution in https://github.com/stfc/janus-core/pull/524
- @catastropiyush made their first contribution in https://github.com/stfc/janus-core/pull/531
Full Changelog: https://github.com/stfc/janus-core/compare/v0.7.6...v0.8.0
- Python
Published by github-actions[bot] about 1 year ago
janus-core - v0.7.6
What's Changed
- Add singlepoint and geomopt CLI tutorials by @ElliottKasoar in https://github.com/stfc/janus-core/pull/478
- Md cli tutorial by @harveydevereux in https://github.com/stfc/janus-core/pull/477
- add phonons example by @alinelena in https://github.com/stfc/janus-core/pull/480
- add neb cli tutorial by @alinelena in https://github.com/stfc/janus-core/pull/482
- Exclude CLI tutorials from Sphinx by @ElliottKasoar in https://github.com/stfc/janus-core/pull/483
- Fix CLI tutorials for Colab by @ElliottKasoar in https://github.com/stfc/janus-core/pull/492
- Update MACE by @ElliottKasoar in https://github.com/stfc/janus-core/pull/491
- Use click choices in CLI by @ElliottKasoar in https://github.com/stfc/janus-core/pull/493
- Generate release notes automatically by @ElliottKasoar in https://github.com/stfc/janus-core/pull/500
- Add CLI notebooks to docs by @ElliottKasoar in https://github.com/stfc/janus-core/pull/499
- Update mattersim by @ElliottKasoar in https://github.com/stfc/janus-core/pull/498
- Use pyproject authors for copyright by @ElliottKasoar in https://github.com/stfc/janus-core/pull/502
- Fix Python tutorials for Colab by @ElliottKasoar in https://github.com/stfc/janus-core/pull/503
- Build docs only on release by @ElliottKasoar in https://github.com/stfc/janus-core/pull/501
- Add Windows CI by @ElliottKasoar in https://github.com/stfc/janus-core/pull/496
- add grace calculator, clarify gpu/cpu fixes #408 by @alinelena in https://github.com/stfc/janus-core/pull/426
- Update Orb by @ElliottKasoar in https://github.com/stfc/janus-core/pull/508
- Group CLI options by @ElliottKasoar in https://github.com/stfc/janus-core/pull/497
- Fix docs status badge by @ElliottKasoar in https://github.com/stfc/janus-core/pull/509
Full Changelog: https://github.com/stfc/janus-core/compare/v0.7.5...v0.7.6
- Python
Published by github-actions[bot] about 1 year ago
janus-core - v0.7.5
What's Changed
- Add progress bar for descriptors by @ElliottKasoar in https://github.com/stfc/janus-core/pull/467
- Fix duplicate stats headers by @ElliottKasoar in https://github.com/stfc/janus-core/pull/468
- Save input configuration by @ElliottKasoar in https://github.com/stfc/janus-core/pull/463
- Fix temperature saved during MD by @ElliottKasoar in https://github.com/stfc/janus-core/pull/469
- Add default output directory by @ElliottKasoar in https://github.com/stfc/janus-core/pull/462
- List outputs by @ElliottKasoar in https://github.com/stfc/janus-core/pull/454
- add weas for graphs by @alinelena in https://github.com/stfc/janus-core/pull/470
- Add Correlator CLI and defaults by @harveydevereux in https://github.com/stfc/janus-core/pull/388
- Cancel concurrent documentation when publishing by @ElliottKasoar in https://github.com/stfc/janus-core/pull/473
- Revert "bump version for release 0.7.5" by @ElliottKasoar in https://github.com/stfc/janus-core/pull/475
- Fix typo by @ElliottKasoar in https://github.com/stfc/janus-core/pull/474
- Fix reading output in tutorial by @ElliottKasoar in https://github.com/stfc/janus-core/pull/476
Full Changelog: https://github.com/stfc/janus-core/compare/v0.7.4...v0.7.5
- Python
Published by github-actions[bot] over 1 year ago
janus-core - v0.6.3b1
What's Changed
- Fix CLI help by @ElliottKasoar in https://github.com/stfc/janus-core/pull/228
- Refactor calculations by @ElliottKasoar in https://github.com/stfc/janus-core/pull/224
- add sevennet support by @alinelena in https://github.com/stfc/janus-core/pull/226
- Fix matgl by @alinelena in https://github.com/stfc/janus-core/pull/232
- Add table writer to utils for standard format tables by @oerc0122 in https://github.com/stfc/janus-core/pull/229
Full Changelog: https://github.com/stfc/janus-core/compare/v0.6.3b0...v0.6.3b1
- Python
Published by alinelena almost 2 years ago