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v0.1.0

jkalayan released this 10 Jan 13:20

· 247 commits to main since this release

1ef0230

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

Contributors

jimboid and jkalayan

Assets 2