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