v2.1.0b1

What's Changed

• bug fix due to aiida-core version by @cpignedoli in #211
• fix bug in creation of trajectory by @cpignedoli in #212

Full Changelog: v2.1.0b0...v2.1.0b1

v2.1.0b0

What's Changed

• Fix pre-commit config by @yakutovicha in #185
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #186
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #187
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #188
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #189
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #190
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #191
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #192
• Update output parser, improve tests. by @yakutovicha in #184
• Remove the pylint warning disablings by @yakutovicha in #193
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #196
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #197
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #198
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #199
• Update pre-commit config quarterly by @yakutovicha in #200
• Example base workflow for geometry optimization: reduce runtime by @yakutovicha in #203
• Let SCF iteration converge for this test, because an SCF convergence … by @mkrack in #202
• Fix: retrieve the last structure even if the calculation has failed. by @yakutovicha in #205
• Implement trajectory parser, provide example of MD simulations. by @yakutovicha in #206
• Implement support for the REFTRAJ simpulation by @cpignedoli in #207
• Working on Dockerfile and testing by @yakutovicha in #210
• Implement output trajectory merge in Cp2kBaseWorkChain by @yakutovicha in #209

New Contributors

• @pre-commit-ci made their first contribution in #186
• @cpignedoli made their first contribution in #207

Full Changelog: v2.0.0...v2.1.0b0

v1.6.0

What's Changed

• Update code formatting by @yakutovicha in #161
• Remove pylint config by @yakutovicha in #165
• Modernise Python package management by @yakutovicha in #166
• Adding test for cp2k_output and cp2k_output_advanced parsers by @AndresOrtegaGuerrero in #167
• Automate release with bumpver by @yakutovicha in #169
• Allow UPF pseudos input. by @yakutovicha in #195

Full Changelog: v1.5.0...v1.6.0

v2.0.0

What's Changed

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

New Contributors

• @AndresOrtegaGuerrero made their first contribution in #167

Full Changelog: v1.5.0...v2.0.0

v2.0.0b0

What's Changed

• Update code formatting by @yakutovicha in #161
• Remove pylint config by @yakutovicha in #165
• Modernise python package management: by @yakutovicha in #166
• Add test for cp2k_output and cp2k_output_advanced parsers by @AndresOrtegaGuerrero in #167
• Automate release with bumpver by @yakutovicha in #169
• Migrate to AiiDA 2.x by @yakutovicha in #172
• BaseRestartWorkChain: remove resubmit_unconverged_geometry handler. by @yakutovicha in #176
• Update badges by @yakutovicha in #177

New Contributors

• @AndresOrtegaGuerrero made their first contribution in #167

Full Changelog: v1.5.0...v2.0.0b0

v1.5.0

What's Changed

• Revise the k-point section by @mkrack in #155
• Make sure plugin works with Python 3.10, also fix the docs build #158 by @mkrack in #159
• Introduce a new restart_incomplete_calculation handler, improve parsing by @yakutovicha in #156
• Release 1.5.0 by @yakutovicha in #160

New Contributors

• @mkrack made their first contribution in #155

Full Changelog: v1.4.1...v1.5.0

v1.4.1

What's Changed

• Cp2kBaseWorkChain: Fix restart for no output_structure by @mbercx in #151
• Enable automated release on PyPi. by @yakutovicha in #152
• Release/1.4.1 by @yakutovicha in #153

New Contributors

• @mbercx made their first contribution in #151

Full Changelog: v1.4.0...v1.4.1

v1.4.0

What's Changed

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

New Contributors

• @hdsassnick made their first contribution in #126
• @VasylStotskyi made their first contribution in #149

Full Changelog: v1.3.0...v1.4.0

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).

aiida-cp2k v1.2.1

This is a bug-fix release that add a workaround for the aiidateam/aiida-core#4454 bug.