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Recent Releases of https://github.com/aiidateam/aiida-cp2k

https://github.com/aiidateam/aiida-cp2k - v2.1.1

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

- Python
Published by github-actions[bot] over 1 year ago

https://github.com/aiidateam/aiida-cp2k - v2.1.0

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

- Python
Published by github-actions[bot] over 1 year ago

https://github.com/aiidateam/aiida-cp2k - v2.1.0b1

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

- Python
Published by github-actions[bot] over 2 years ago

https://github.com/aiidateam/aiida-cp2k - v2.1.0b0

What's Changed

  • Fix pre-commit config by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/185
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/186
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/187
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/188
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/189
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/190
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/191
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/192
  • 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
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/196
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/197
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/198
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/aiidateam/aiida-cp2k/pull/199
  • 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

- Python
Published by github-actions[bot] over 2 years ago

https://github.com/aiidateam/aiida-cp2k - v1.6.0

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
  • Adding test for cp2koutput and cp2koutput_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
  • Allow UPF pseudos input. by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/195

Full Changelog: https://github.com/aiidateam/aiida-cp2k/compare/v1.5.0...v1.6.0

- Python
Published by github-actions[bot] almost 3 years ago

https://github.com/aiidateam/aiida-cp2k - 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
  • Adding test for cp2koutput and cp2koutput_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 restartincompletecalcution 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

- Python
Published by github-actions[bot] over 3 years ago

https://github.com/aiidateam/aiida-cp2k - v2.0.0b0

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
  • 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

- Python
Published by github-actions[bot] over 3 years ago

https://github.com/aiidateam/aiida-cp2k - v1.5.0

What's Changed

  • Revise the k-point section by @mkrack in https://github.com/aiidateam/aiida-cp2k/pull/155
  • Make sure plugin works with Python 3.10, also fix the docs build #158 by @mkrack in https://github.com/aiidateam/aiida-cp2k/pull/159
  • Introduce a new restart_incomplete_calculation handler, improve parsing by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/156
  • Release 1.5.0 by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/160

New Contributors

  • @mkrack made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/155

Full Changelog: https://github.com/aiidateam/aiida-cp2k/compare/v1.4.1...v1.5.0

- Python
Published by github-actions[bot] about 4 years ago

https://github.com/aiidateam/aiida-cp2k - v1.4.1

What's Changed

  • Cp2kBaseWorkChain: Fix restart for no output_structure by @mbercx in https://github.com/aiidateam/aiida-cp2k/pull/151
  • Enable automated release on PyPi. by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/152
  • Release/1.4.1 by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/153

New Contributors

  • @mbercx made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/151

Full Changelog: https://github.com/aiidateam/aiida-cp2k/compare/v1.4.0...v1.4.1

- Python
Published by github-actions[bot] over 4 years ago

https://github.com/aiidateam/aiida-cp2k - v1.4.0

What's Changed

  • Adding band structure parser for cp2k version 8.1. by @hdsassnick in https://github.com/aiidateam/aiida-cp2k/pull/126
  • K-points: set FULL_GRID to false by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/128
  • pre-commit: normalize config to top-level-map by @dev-zero in https://github.com/aiidateam/aiida-cp2k/pull/132
  • parser: add the cp2k-output-tools parser by @dev-zero in https://github.com/aiidateam/aiida-cp2k/pull/133
  • Make gdt and cp2k-output-tools a hard-dependency by @dev-zero in https://github.com/aiidateam/aiida-cp2k/pull/135
  • Parse pbc from/to structure-node by @hdsassnick in https://github.com/aiidateam/aiida-cp2k/pull/130
  • speedup ci setup by @ltalirz in https://github.com/aiidateam/aiida-cp2k/pull/138
  • gdt-support: fix adding KIND sections for different sites by @dev-zero in https://github.com/aiidateam/aiida-cp2k/pull/136
  • bump pytest version to 6 by @ltalirz in https://github.com/aiidateam/aiida-cp2k/pull/140
  • datatype_helpers: fix POTENTIAL keyword by @dev-zero in https://github.com/aiidateam/aiida-cp2k/pull/145
  • utils/parser/bands: avoid duplicated KPs by @dev-zero in https://github.com/aiidateam/aiida-cp2k/pull/148
  • bands: tested with cp2k 7.1 and 8.2, fixed possible issue with 8.1 by @dev-zero in https://github.com/aiidateam/aiida-cp2k/pull/147
  • restart geometry fix by @VasylStotskyi in https://github.com/aiidateam/aiida-cp2k/pull/149
  • Release/1.4.0 by @yakutovicha in https://github.com/aiidateam/aiida-cp2k/pull/150

New Contributors

  • @hdsassnick made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/126
  • @VasylStotskyi made their first contribution in https://github.com/aiidateam/aiida-cp2k/pull/149

Full Changelog: https://github.com/aiidateam/aiida-cp2k/compare/v1.3.0...v1.4.0

- Python
Published by yakutovicha over 4 years ago

https://github.com/aiidateam/aiida-cp2k - aiida-cp2k v1.3.0

Changes in the release: * Testing: - Move CI tests from Travis to GitHub actions (#121). - Add test for xyz writing (#125). * Inputs, outputs, parsing: - Advanced parser: parse integrated spin density and S-square (#118). - Add k-points input (#123). - Cp2kBaseWorkChain: store final input dictionary (#124). * Code improvements: - Improve input parameters help strings, convert strings to f-strings, remove unused resources input (#122). - Import material science objects through factories (#120).

- Python
Published by yakutovicha over 5 years ago

https://github.com/aiidateam/aiida-cp2k - aiida-cp2k v1.2.1

This is a bug-fix release that add a workaround for the https://github.com/aiidateam/aiida-core/issues/4454 bug.

- Python
Published by yakutovicha over 5 years ago

https://github.com/aiidateam/aiida-cp2k - aiida-cp2k v1.2.0

  • Add (optional) support for the AiiDA Gaussian Datatypes (#104, #111).

- Python
Published by yakutovicha almost 6 years ago

https://github.com/aiidateam/aiida-cp2k - Release v1.1.1

  • Fix docs build (#102, #103)
  • Advanced parser: parse electronic energy (#108)

- Python
Published by yakutovicha almost 6 years ago

https://github.com/aiidateam/aiida-cp2k - Release v1.1.0

  • Drop Python2 support. (#95)
  • Change docker base image to aiida-core. (#96)
  • Use BaseRestartWorkChain from aiida-core. (#97)
  • Enable dynamic outputs. (#99)

- Python
Published by yakutovicha about 6 years ago

https://github.com/aiidateam/aiida-cp2k - v1.0.0

Stable aiida-1.0 compatible relelase.

- Python
Published by yakutovicha over 6 years ago

https://github.com/aiidateam/aiida-cp2k - v1.0.0b4

New in 1.0.0b4 release: * Advanced CP2K parser (#48) * Multistage work chain (#48) * Entry points to all new workchains (#50, #48)

Fixed in 1.0.0b4: * Fix an issue with writing coordinates (#52)

- Python
Published by yakutovicha over 6 years ago

https://github.com/aiidateam/aiida-cp2k - v1.0.0b2

aiida-v1.0.0b4 compatible

- Python
Published by yakutovicha about 7 years ago

https://github.com/aiidateam/aiida-cp2k - v1.0.0b1

aiida-v1.0.0b1 compatible

- Python
Published by yakutovicha over 7 years ago

https://github.com/aiidateam/aiida-cp2k - v0.10

Release notes:

  1. Add bands parser
  2. Create basic infrastructure for the workflows

- Python
Published by yakutovicha over 7 years ago

https://github.com/aiidateam/aiida-cp2k - v0.9

Improve parsing of output structure

- Python
Published by oschuett about 8 years ago

https://github.com/aiidateam/aiida-cp2k - v0.8.1

- Python
Published by oschuett over 8 years ago

https://github.com/aiidateam/aiida-cp2k - v0.8

- Python
Published by oschuett over 8 years ago

https://github.com/aiidateam/aiida-cp2k -

- Python
Published by oschuett over 8 years ago

https://github.com/aiidateam/aiida-cp2k -

- Python
Published by oschuett over 8 years ago

https://github.com/aiidateam/aiida-cp2k -

- Python
Published by oschuett over 8 years ago

https://github.com/aiidateam/aiida-cp2k -

- Python
Published by oschuett over 8 years ago

https://github.com/aiidateam/aiida-cp2k -

- Python
Published by oschuett over 8 years ago

https://github.com/aiidateam/aiida-cp2k -

- Python
Published by oschuett almost 9 years ago