Aiida-nanotech-empa

What's Changed
* Update README.md by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/129
* Set 'protocol' as an independent input of workchains by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/130
* Implement torsion collective variable, fix a bug with a wall time. by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/131


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b0...v1.0.0b1

What's Changed
* Pyupgrade set `>=3.8`, test against python `3.10` by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/119
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/122
* Towards 1.0.0 stable release by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/121
* Update several dependencies. by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/128

New Contributors
* pre-commit-ci made their first contribution in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/122

**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0a0...v1.0.0b0

What's Changed
* Explicit resources specification by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/100
* Remove the "geometry_opt_mult" input from the cp2k GW workchains by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/104
* Fix CI that fail due to the absence of PGSQL-12 by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/110
* Use charge input in `slab/bulk/molecule` optimizations by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/106
* Update `setup.cfg` file with new requirements by AndresOrtegaGuerrero in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/108
* Update GitHub actions, test against python 3.8, 3.9 by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/112
* Update `.pre-commit-config.yaml` by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/115
* Update the `options` namespace specification in the fragment separation work chain by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/117
* Fix publish.yml workflow by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/111
* Further update `pyroject.toml` by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/118

New Contributors
* AndresOrtegaGuerrero made their first contribution in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/108

**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v0.7.1...v1.0.0a0

What's Changed
* Several changes in the FragmentSeparationWorkchain by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/94


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v0.7.0...v0.7.1

What's Changed
* Implement fragment separation work chain. by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/87


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v0.6.2...v0.7.0

What's Changed
* Local import of version in `__init__.py` by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/77
* Increase number of attempts by pymol when creating a png by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/82
* Enable GW calculations for molecules. by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/78


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v0.6.1...v0.6.2