Aiida-gromacs

Latest version: v2.0.10

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2.0.10

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**: https://github.com/PSDI-UK/aiida-gromacs/compare/2.0.9...2.0.10

2.0.9

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**: https://github.com/PSDI-UK/aiida-gromacs/compare/v2.0.8...2.0.9

2.0.8

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**: https://github.com/PSDI-UK/aiida-gromacs/compare/v2.0.7...v2.0.8

2.0.7

What's Changed
* code creation added to genericMD cli by jkalayan in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/122


**Full Changelog**: https://github.com/PSDI-Biomolecular-team/aiida-gromacs/compare/v2.0.6...v2.0.7

2.0.6

What's Changed
* Ci auto release by jimboid in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/118
* get_code helpers removed from genericMD cli to be compatible for aiid… by jkalayan in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/120
* Update __init__.py by jkalayan in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/121


**Full Changelog**: https://github.com/PSDI-Biomolecular-team/aiida-gromacs/compare/v2.0.5...v2.0.6

2.0.5

What's Changed
* parsers changed to convert potential relative path to absolute pat… by jkalayan in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/115
* Update __init__.py by jkalayan in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/116


**Full Changelog**: https://github.com/PSDI-Biomolecular-team/aiida-gromacs/compare/v2.0.4...v2.0.5

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