v2.3.1

What's Changed

• Configure CCPBioSim channel for conda build by @jkalayan in #151
• Update to version 2.3.1 by @github-actions[bot] in #152

Full Changelog: 2.3.0...2.3.1

v2.3.0

What's Changed

• Fix Conda build failure due to missing conda-build in GitHub Actions environment by @harryswift01 in #117
• Update target URL for CCPBioSim logo by @jimboid in #119
• Add 'github-actions' to enabledManagers in renovate.json by @jimboid in #121
• Update release tooling to Flit 4 by @harryswift01 in #125
• Add GitHub Actions workflow to notify Zulip on release by @jimboid in #126
• Pin dependencies by @renovate[bot] in #123
• Upgrade to aiida 2.9 and improve testing by @jimboid in #127
• Update renovate.json by @jimboid in #128
• Add Python 3.11 and 3.12 to CI workflow matrix by @jimboid in #131
• Migrate repository tooling to Ruff by @harryswift01 in #134
• Update GitHub Actions by @renovate[bot] in #130
• Update GitHub Actions (major) by @renovate[bot] in #132
• Update Conda Installation Channel Name in Documentation by @harryswift01 in #136
• Update Renovate schema URL in configuration by @jimboid in #138
• Update dependency python to 3.14 by @renovate[bot] in #139
• Add assignees to Renovate configuration by @jimboid in #141
• Update conda-incubator/setup-miniconda action to v4.1.0 by @renovate[bot] in #142
• Automatically set AMBERHOME so Amber executables produce output files by @jkalayan in #145
• Include extracted simulation metadata node for MD runs with sander by @jkalayan in #146
• Match conda dependencies with pyproject.toml by @jkalayan in #148
• Update to version 2.3.0 by @github-actions[bot] in #149

Full Changelog: 2.2.0...2.3.0

v2.2.0

What's Changed

• Include Zenodo DOI within README.md by @harryswift01 in #108
• Update DOI badge link in README.md by @harryswift01 in #112
• Add Conda packaging and automated Anaconda release workflow by @harryswift01 in #114
• Update to version 2.2.0 by @github-actions[bot] in #115

Full Changelog: 2.1.0...2.2.0

v2.1.0

What's Changed

• Bump actions/checkout from 6.0.0 to 6.0.1 by @dependabot[bot] in #52
• Bump softprops/action-gh-release from 2.4.1 to 2.5.0 by @dependabot[bot] in #51
• Bump peter-evans/create-pull-request from 7.0.9 to 7.0.11 by @dependabot[bot] in #56
• Fix for parallel coverage occasionally messing up by @jimboid in #58
• Bump peter-evans/create-pull-request from 7.0.11 to 8.0.0 by @dependabot[bot] in #57
• Fix fully-qualified QbFields path in Sphinx nitpicky config by @harryswift01 in #62
• Enable Issue Template Picker by Adding Templates and Adding Configuration File by @harryswift01 in #60
• Introduce Table for GitHub Badges by @harryswift01 in #74
• Automate yearly copyright update in license file by @harryswift01 in #72
• Add Renovate configuration for dependency management by @harryswift01 in #70
• Add CONTRIBUTING Guidelines and Pull Request Template by @harryswift01 in #67
• Introduce CITATION.cff file to formalise citation of the repository by @harryswift01 in #68
• Isolate CI Testing Strategies for pre-commit, docs and testing by @harryswift01 in #66
• Fix Typo within pyproject.toml by @harryswift01 in #79
• Add Contributor to CITATION.cff file by @harryswift01 in #80
• Update pyproject.toml by @jimboid in #76
• Update license copyright year(s) by @github-actions[bot] in #85
• Implement Scheduled CI Runs to Track Upstream AiiDA Changes by @harryswift01 in #84
• Bump peter-evans/create-pull-request from 8.0.0 to 8.1.0 by @dependabot[bot] in #81
• Bump actions/setup-python from 6.1.0 to 6.2.0 by @dependabot[bot] in #82
• Remove dependabot from repository workflow by @harryswift01 in #87
• fix(deps): update dependency aiida-core to >=2.7.2,<=2.7.2 by @renovate[bot] in #88
• fix(deps): update dependency markupsafe to <2.2 by @renovate[bot] in #89
• fix(deps): update dependency pylint to ~=3.3.9 by @renovate[bot] in #90
• fix(deps): update dependency pytest-cov to v7 by @renovate[bot] in #95
• fix(deps): update dependency markupsafe to v3 by @renovate[bot] in #91
• fix(deps): update dependency pre-commit to v4 by @renovate[bot] in #92
• fix(deps): update dependency pytest-sugar to v1 by @renovate[bot] in #96
• fix(deps): update dependency pytest to v9 by @renovate[bot] in #94
• fix(deps): update dependency pylint to v4 by @renovate[bot] in #93
• Fix indentation within .github/workflows/release.yml by @harryswift01 in #98
• migrate tests to new containers by @jimboid in #102
• Update Renovate configuration to respect manually curated dependency ranges by @harryswift01 in #101
• Include Auto-Approval for Package Release by @harryswift01 in #105
• Update to version 2.1.0 by @github-actions[bot] in #106

New Contributors

• @harryswift01 made their first contribution in #62
• @renovate[bot] made their first contribution in #88

Full Changelog: 2.0.3...2.1.0

v2.0.3

What's Changed

• Bump softprops/action-gh-release from 2.2.2 to 2.3.2 by @dependabot[bot] in #35
• Bump actions/checkout from 4 to 5 by @dependabot[bot] in #37
• Bump actions/setup-python from 5 to 6 by @dependabot[bot] in #38
• Bump softprops/action-gh-release from 2.3.2 to 2.3.3 by @dependabot[bot] in #39
• Limit upper aiida version by @jimboid in #40
• Bump softprops/action-gh-release from 2.3.3 to 2.3.4 by @dependabot[bot] in #41
• Bump softprops/action-gh-release from 2.3.4 to 2.4.1 by @dependabot[bot] in #43
• change paths from PSDI-UK to CCBioSim by @jimboid in #44
• Bump coverallsapp/github-action from 2.3.6 to 2.3.7 by @dependabot[bot] in #46
• Bump actions/checkout from 5.0.0 to 6.0.0 by @dependabot[bot] in #48
• Bump peter-evans/create-pull-request from 7.0.8 to 7.0.9 by @dependabot[bot] in #49
• Bump actions/setup-python from 6.0.0 to 6.1.0 by @dependabot[bot] in #50
• add aiida classes to nitpick_ignore in docs conf by @jkalayan in #54
• Update to version 2.0.3 by @github-actions[bot] in #55

New Contributors

• @dependabot[bot] made their first contribution in #35

Full Changelog: 2.0.2...2.0.3

v2.0.2

What's Changed

• added path to sphinx conf file by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/32
• Simplify CI for issue33 by @jimboid in https://github.com/PSDI-UK/aiida-amber/pull/34
• Update to version 2.0.2 by @github-actions in https://github.com/PSDI-UK/aiida-amber/pull/36

New Contributors

• @github-actions made their first contribution in https://github.com/PSDI-UK/aiida-amber/pull/36

Full Changelog: PSDI-UK/aiida-amber@2.0.1...2.0.2

v2.0.1

What's Changed

• Fix broken GH release workflow by @jimboid in https://github.com/PSDI-UK/aiida-amber/pull/25
• update CI images by @jimboid in https://github.com/PSDI-UK/aiida-amber/pull/26
• Ci update by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/30

Full Changelog: PSDI-UK/aiida-amber@1.0.0...2.0.1

v1.0.0

What's Changed

• Fix for pip changes breaking CI by @jimboid in https://github.com/PSDI-UK/aiida-amber/pull/24

Full Changelog: PSDI-UK/aiida-amber@v0.1.0...1.0.0

v0.1.0

What's Changed

• updates for repo migration by @jimboid in PSDI-UK#1
• 2 add tleap functionality by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/3
• 4 add antechamber functionality by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/5
• tleap tests working by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/6
• copied basic aiida usr guide from aiida-gromacs, logo added by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/7
• Docs by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/8
• updated README by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/9
• updated README by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/10
• replicated CI from aiida-gromacs by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/12
• updated CI by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/13
• 11 add pbd4amber functionality by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/15
• cli tests added by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/17
• parmed added and tests by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/18
• parmed tests added back by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/20
• CI includes new container and reinstates parmed input file by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/22
• update version by @jkalayan in https://github.com/PSDI-UK/aiida-amber/pull/23

New Contributors

• @jimboid made their first contribution in PSDI-UK#1
• @jkalayan made their first contribution in https://github.com/PSDI-UK/aiida-amber/pull/3

Full Changelog: https://github.com/PSDI-UK/aiida-amber/commits/v0.1.0