v2.2.1

What's Changed

• Update master default branch to main by @harryswift01 in #291
• Update to version 2.2.1 by @github-actions[bot] in #292

Full Changelog: 2.2.0...2.2.1

v2.2.0

What's Changed

• Include Zenodo DOI within README.md by @harryswift01 in #282
• Update DOI badge link in README.md by @harryswift01 in #286
• Add Conda packaging and automated Anaconda release workflow by @harryswift01 in #288
• Update to version 2.2.0 by @github-actions[bot] in #289

Full Changelog: 2.1.2...2.2.0

v2.1.2

What's Changed

• Bump softprops/action-gh-release from 2.4.2 to 2.5.0 by @dependabot[bot] in #225
• Bump peter-evans/create-pull-request from 7.0.9 to 7.0.11 by @dependabot[bot] in #232
• Fix for parallel coverage occasionally messing up by @jimboid in #230
• Bump actions/checkout from 6.0.0 to 6.0.1 by @dependabot[bot] in #226
• Fix fully-qualified QbFields path in Sphinx nitpicky config by @harryswift01 in #243
• Bump peter-evans/create-pull-request from 7.0.11 to 8.0.0 by @dependabot[bot] in #233
• Isolate CI Testing Strategies for pre-commit, docs and testing by @harryswift01 in #240
• Add CONTRIBUTING Guidelines and Pull Request Template by @harryswift01 in #241
• Automate yearly copyright update in license file by @harryswift01 in #244
• Add Renovate configuration for dependency management by @harryswift01 in #245
• Introduce CITATION.cff file to formalise citation of the repository by @harryswift01 in #246
• Enable Issue Template Picker by Adding Templates and Adding Configuration File by @harryswift01 in #247
• Introduce Table for GitHub Badges by @harryswift01 in #248
• Ensure CITATION.cff references gromacs correctly by @harryswift01 in #250
• Update license copyright year(s) by @github-actions[bot] in #255
• Implement Scheduled CI Runs to Track Upstream AiiDA Changes by @harryswift01 in #254
• Bump peter-evans/create-pull-request from 8.0.0 to 8.1.0 by @dependabot[bot] in #252
• Bump actions/setup-python from 6.1.0 to 6.2.0 by @dependabot[bot] in #251
• Remove dependabot from repository workflow by @harryswift01 in #257
• fix(deps): update dependency pre-commit to v3.8.0 by @renovate[bot] in #260
• fix(deps): update dependency pytest-cov to v7 by @renovate[bot] in #269
• fix(deps): update dependency aiida-core to >=2.7.2,<=2.7.2 by @renovate[bot] in #258
• fix(deps): update dependency markupsafe to <2.2 by @renovate[bot] in #259
• fix(deps): update dependency wheel to v0.46.3 by @renovate[bot] in #264
• fix(deps): update dependency pytest-sugar to v1.1.1 by @renovate[bot] in #263
• fix(deps): update dependency pylint to v3.3.9 by @renovate[bot] in #261
• fix(deps): update dependency pytest to v8.4.2 by @renovate[bot] in #262
• fix(deps): update dependency markupsafe to v3 by @renovate[bot] in #265
• fix(deps): update dependency pre-commit to v4 by @renovate[bot] in #266
• fix(deps): update dependency pytest to v9 by @renovate[bot] in #268
• fix(deps): update dependency pylint to v4 by @renovate[bot] in #267
• fix(deps): update dependency aiida-core to >=2.7.3,<=2.7.3 by @renovate[bot] in #271
• migrate tests to new containers by @jimboid in #231
• Update Renovate configuration to respect manually curated dependency ranges by @harryswift01 in #273
• Include Auto-Approval for Package Release by @harryswift01 in #276
• Update to version 2.1.2 by @github-actions[bot] in #278
• Revert "Update to version 2.1.2" by @harryswift01 in #279
• Update to version 2.1.2 by @github-actions[bot] in #280

New Contributors

• @harryswift01 made their first contribution in #243
• @renovate[bot] made their first contribution in #260

Full Changelog: 2.1.1...2.1.2

v2.1.1

What's Changed

• Enable dependabot by @jimboid in #204
• Bump softprops/action-gh-release from 2.2.2 to 2.3.0 by @dependabot[bot] in #205
• Bump softprops/action-gh-release from 2.3.0 to 2.3.2 by @dependabot[bot] in #206
• Update .readthedocs.yml by @jimboid in #211
• Update python in CI by @jimboid in #210
• Bump softprops/action-gh-release from 2.3.2 to 2.3.3 by @dependabot[bot] in #209
• Bump actions/setup-python from 5.6.0 to 6.0.0 by @dependabot[bot] in #208
• Bump actions/checkout from 4.2.2 to 5.0.0 by @dependabot[bot] in #207
• Limit upper version of aiida by @jimboid in #212
• tidy up by @jimboid in #213
• Bump softprops/action-gh-release from 2.3.3 to 2.3.4 by @dependabot[bot] in #214
• Bump softprops/action-gh-release from 2.3.4 to 2.4.1 by @dependabot[bot] in #216
• migrate paths from PSDI-UK to CCPBioSim by @jimboid in #217
• Fix entry point warning by @jimboid in #218
• Bump actions/setup-python from 6.0.0 to 6.1.0 by @dependabot[bot] in #224
• Bump peter-evans/create-pull-request from 7.0.8 to 7.0.9 by @dependabot[bot] in #223
• Bump actions/checkout from 5.0.0 to 6.0.0 by @dependabot[bot] in #222
• Bump coverallsapp/github-action from 2.3.6 to 2.3.7 by @dependabot[bot] in #220
• Bump softprops/action-gh-release from 2.4.1 to 2.4.2 by @dependabot[bot] in #219
• add aiida classes to nitpick_ignore in docs conf by @jkalayan in #228
• Update to version 2.1.1 by @github-actions[bot] in #229

New Contributors

• @dependabot[bot] made their first contribution in #205

Full Changelog: 2.1.0...2.1.1

v2.1.0

What's Changed

• added path to sphinx conf file by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/193
• 189 plumed support for mdrun by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/194
• 195 Breaking Change gmx grompp fails for topology that lists itp files in subdirectories by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/196
• updated gpcr notebook to work with latest version of vermouth by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/198
• simplify CI by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/197
• Update to version 2.1.0 by @github-actions in https://github.com/PSDI-UK/aiida-gromacs/pull/200
• Fix for wrong default branch name by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/201
• rollback version to test new release workflow by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/202
• Update to version 2.1.0 by @github-actions in https://github.com/PSDI-UK/aiida-gromacs/pull/203

New Contributors

• @github-actions made their first contribution in https://github.com/PSDI-UK/aiida-gromacs/pull/200

Full Changelog: PSDI-UK/aiida-gromacs@2.0.10...2.1.0

v2.0.10

What's Changed

• Fix GHA release workflow by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/187
• update CI images by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/188
• Docs by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/190
• Ci update by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/191

Full Changelog: PSDI-UK/aiida-gromacs@2.0.9...2.0.10

v2.0.9

What's Changed

• Update version to v2.0.8 by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/146
• change CI workflow by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/147
• Update auto-release.yml by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/148
• Implement version checking in CI by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/149
• 136 tutorial for coarse grained simulations by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/150
• Update CI versions by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/152
• 151 improve docs by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/153
• 151 improve docs by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/154
• updated tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/155
• updated tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/156
• updated tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/157
• updated tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/158
• updated tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/159
• updated tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/160
• added mkdir for empty dirs in GPCR tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/161
• update test container versioning scheme by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/163
• update CI to new containers by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/164
• Update lysozyme.rst by @HEJ845 in https://github.com/PSDI-UK/aiida-gromacs/pull/165
• changed some versions of tools by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/166
• 151 improve docs by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/168
• tutorial edits and added code of conduct by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/169
• updated gpcr tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/170
• added link to BioSimDB in lysozyme tutorial by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/171
• order of aiida intialialisation updated by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/173
• Ensure python version is 3.11 by @HEJ845 in https://github.com/PSDI-UK/aiida-gromacs/pull/175
• Update tutorial variables by @HEJ845 in https://github.com/PSDI-UK/aiida-gromacs/pull/178
• Update PTH2R_CGMD.rst by @HEJ845 in https://github.com/PSDI-UK/aiida-gromacs/pull/180
• Updates to GPCR Tutorial by @HEJ845 in https://github.com/PSDI-UK/aiida-gromacs/pull/184
• update version from 2.0.8 to 2.0.9 by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/185
• Fix for pip changes breaking CI by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/186

New Contributors

• @HEJ845 made their first contribution in https://github.com/PSDI-UK/aiida-gromacs/pull/165

Full Changelog: PSDI-UK/aiida-gromacs@v2.0.8...2.0.9

v2.0.8

What's Changed

• Expand CI for matrix based testing by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/124
• migrate repository to PSDI-UK by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/128
• 126 search previous processes by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/129
• added command node to all gmx_ calculations and added function to pri… by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/132
• 134 no trr file returned by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/135
• 137 gmx genion uses hard coded solvent by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/138
• changed RTD theme to furo by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/141
• Changes to CI action for autoupdating version numbers by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/143
• removed print_provenance and replaced with: verdi data provance show by @jkalayan in https://github.com/PSDI-UK/aiida-gromacs/pull/144
• attempt to fix CI failure and alter the CI general flow for releasing… by @jimboid in https://github.com/PSDI-UK/aiida-gromacs/pull/145

Full Changelog: PSDI-UK/aiida-gromacs@v2.0.7...v2.0.8

v2.0.7

What's Changed

• code creation added to genericMD cli by @jkalayan in #122

Full Changelog: v2.0.6...v2.0.7

v2.0.6

What's Changed

• Ci auto release by @jimboid in #118
• get_code helpers removed from genericMD cli to be compatible for aiid… by @jkalayan in #120
• Update init.py by @jkalayan in #121

Full Changelog: v2.0.5...v2.0.6