Aiida-gromacs

Latest version: v2.0.8

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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

2.0.4

What's Changed
* 110 files copied to where the daemon is startedrestarted by jkalayan in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/111
* sort out most AiiDA V3 deprecation warnings by jimboid in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/112
* update version number for release by jimboid in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/113


**Full Changelog**: https://github.com/PSDI-Biomolecular-team/aiida-gromacs/compare/v2.0.3...v2.0.4

2.0.3

What's Changed
* transfer repo by jimboid in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/108
* Update version to v2.0.3 by jimboid in https://github.com/PSDI-Biomolecular-team/aiida-gromacs/pull/109


**Full Changelog**: https://github.com/PSDI-Biomolecular-team/aiida-gromacs/compare/v2.0.2...v2.0.3

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