Aiida-nanotech-empa

Latest version: v0.7.1

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1.0.0b7

What's Changed
* Update README.md by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/158
* set default symmetry to NONE in the geo_opt protocol by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/160
* Bump `aiida-cp2k` dependency by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/161


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b6...v1.0.0b7

1.0.0b6

What's Changed
* Remove temporary fix for the `withmpi` problem by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/155
* Drop support for Python 3.8, enable Python 3.11 by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/156


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b5...v1.0.0b6

1.0.0b5

What's Changed
* Fix/Tb by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/144
* Update aiida-qe plugin to `~=4.4` by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/142
* Fix/elpa daint gpu by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/149
* Use absolute value for convergence wrt CV increment by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/150
* fixed minimum number of nodes by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/148
* Improve the compatibility check of available WFN for the UKS case by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/151
* Temporary set the `withmpi` option to True for the stm and overlap calculations by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/152


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b4...v1.0.0b5

1.0.0b4

What's Changed
* Unify magnetisation input by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/136
* Fix a bug in cv dist: with POINTS also ATOMS is needed by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/137
* Remove filename for restart wfn in the `low_accuracy` and `debug` protocols by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/135
* `PDOS` work chain: handle the case when multiplicities are not provided by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/140


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b3...v1.0.0b4

1.0.0b3

What's Changed
* fix pp parser by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/134


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b2...v1.0.0b3

1.0.0b2

What's Changed
* Changing basis set and GTH potential for Na by cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/132
* Fix an import in the `stm_tools` module by yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/133


**Full Changelog**: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b1...v1.0.0b2

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