Aiida-cp2k

What's Changed
* Update install sssp fixture: do it only once per pytest run by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/228
* renamed stepids to steps in trejectories by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/227


**Full Changelog**: https://github.com/aiidateam/aiida-cp2k/compare/v2.1.0...v2.1.1

What's Changed
* Fix pre-commit config by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/185
* Update output parser, and improve tests by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/184
* Remove the pylint warning disablings by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/193
* Update pre-commit config quarterly by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/200
* Example base workflow for geometry optimization: reduce runtime by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/203
* Let SCF iteration converge for this test, because an SCF convergence … by mkrack in https://github.com/aiidateam/aiida-cp2k/pull/202
* Fix: retrieve the last structure even if the calculation has failed. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/205
* Implement trajectory parser, provide example of MD simulations. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/206
* Implement support for the `REFTRAJ` simpulation by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/207
* Working on Dockerfile and testing by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/210
* Implement output trajectory merge in Cp2kBaseWorkChain by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/209
* Bug fix due to aiida-core version by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/211
* Fix a bug in the creation of trajectory by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/212
* Allow specifying different AiiDA base images by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/213
* Install cp2k from conda by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/170
* Make restart tests work by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/222
* fixing parser for v2024.3 by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/223
* Handling of SCF not converged if wall time not exceeded by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/224
* Add `UpfData` input namespace by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/194

New Contributors
* cpignedoli made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/207

**Full Changelog**: https://github.com/aiidateam/aiida-cp2k/compare/v2.0.0...v2.1.0

What's Changed
* bug fix due to aiida-core version by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/211
* fix bug in creation of trajectory by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/212


**Full Changelog**: https://github.com/aiidateam/aiida-cp2k/compare/v2.1.0b0...v2.1.0b1

What's Changed
* Fix pre-commit config by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/185
* Update output parser, improve tests. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/184
* Remove the pylint warning disablings by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/193
* Update pre-commit config quarterly by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/200
* Example base workflow for geometry optimization: reduce runtime by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/203
* Let SCF iteration converge for this test, because an SCF convergence … by mkrack in https://github.com/aiidateam/aiida-cp2k/pull/202
* Fix: retrieve the last structure even if the calculation has failed. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/205
* Implement trajectory parser, provide example of MD simulations. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/206
* Implement support for the `REFTRAJ` simpulation by cpignedoli in https://github.com/aiidateam/aiida-cp2k/pull/207
* Working on Dockerfile and testing by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/210
* Implement output trajectory merge in Cp2kBaseWorkChain by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/209

New Contributors
* pre-commit-ci made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/186
* cpignedoli made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/207

**Full Changelog**: https://github.com/aiidateam/aiida-cp2k/compare/v2.0.0...v2.1.0b0

What's Changed
* Update code formatting by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/161
* Remove pylint config by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/165
* Modernise python package management by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/166
* Adding test for cp2k_output and cp2k_output_advanced parsers by AndresOrtegaGuerrero in https://github.com/aiidateam/aiida-cp2k/pull/167
* Automate release with bumpver by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/169
* Migrate to AiiDA 2.x by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/172
* BaseRestartWorkChain: `remove resubmit_unconverged_geometry` handler. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/176
* Update badges. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/177
* Adding new exit code(501), Max optimization steps reached by AndresOrtegaGuerrero in https://github.com/aiidateam/aiida-cp2k/pull/178
* Adding a extra condition to restart_incomplete_calcution by AndresOrtegaGuerrero in https://github.com/aiidateam/aiida-cp2k/pull/179
* Update tests to new aiida's fixtures. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/181

New Contributors
* AndresOrtegaGuerrero made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/167

**Full Changelog**: https://github.com/aiidateam/aiida-cp2k/compare/v1.5.0...v2.0.0

What's Changed
* Update code formatting by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/161
* Remove pylint config by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/165
* Modernise python package management: by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/166
* Add test for `cp2k_output` and `cp2k_output_advanced` parsers by AndresOrtegaGuerrero in https://github.com/aiidateam/aiida-cp2k/pull/167
* Automate release with bumpver by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/169
* Migrate to AiiDA 2.x by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/172
* BaseRestartWorkChain: `remove resubmit_unconverged_geometry` handler. by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/176
* Update badges by yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/177

New Contributors
* AndresOrtegaGuerrero made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/167

**Full Changelog**: https://github.com/aiidateam/aiida-cp2k/compare/v1.5.0...v2.0.0b0