Aiida-gromacs

Latest version: v2.0.7

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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

2.0.2

What's Changed
* Jupyter based demo by jkalayan in https://github.com/jimboid/aiida-gromacs/pull/88
* Added last step to tutorial and minor edits by jkalayan in https://github.com/jimboid/aiida-gromacs/pull/89
* More minor edits by jkalayan in https://github.com/jimboid/aiida-gromacs/pull/90
* Issue 91 - Implement multiple itpfiles by jimboid in https://github.com/jimboid/aiida-gromacs/pull/93
* Update CI action versions. by jimboid in https://github.com/jimboid/aiida-gromacs/pull/98
* Issue 95 add make ndx to calculations by jkalayan in https://github.com/jimboid/aiida-gromacs/pull/100
* Fix tests in CI by jimboid in https://github.com/jimboid/aiida-gromacs/pull/99
* Add docker source for github actions container by jimboid in https://github.com/jimboid/aiida-gromacs/pull/102
* Update README.md by jimboid in https://github.com/jimboid/aiida-gromacs/pull/104
* Issue 101 add metadata parsers by jkalayan in https://github.com/jimboid/aiida-gromacs/pull/103
* Removed Mac installation instructions by jkalayan in https://github.com/jimboid/aiida-gromacs/pull/105
* Update publish-on-pypi.yml by jimboid in https://github.com/jimboid/aiida-gromacs/pull/106
* Change version number by jimboid in https://github.com/jimboid/aiida-gromacs/pull/107


**Full Changelog**: https://github.com/jimboid/aiida-gromacs/compare/v2.0.1...v2.0.2

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