v1.0.0b7

What's Changed

• Update README.md by @cpignedoli in #158
• set default symmetry to NONE in the geo_opt protocol by @cpignedoli in #160
• Bump aiida-cp2k dependency by @yakutovicha in #161

Full Changelog: v1.0.0b6...v1.0.0b7

v1.0.0b6

What's Changed

• Remove temporary fix for the withmpi problem by @yakutovicha in #155
• Drop support for Python 3.8, enable Python 3.11 by @yakutovicha in #156

Full Changelog: v1.0.0b5...v1.0.0b6

v1.0.0b5

What's Changed

• Fix/Tb by @cpignedoli in #144
• Update aiida-qe plugin to ~=4.4 by @yakutovicha in #142
• Fix/elpa daint gpu by @cpignedoli in #149
• Use absolute value for convergence wrt CV increment by @cpignedoli in #150
• fixed minimum number of nodes by @cpignedoli in #148
• Improve the compatibility check of available WFN for the UKS case by @yakutovicha in #151
• Temporary set the withmpi option to True for the stm and overlap calculations by @yakutovicha in #152

Full Changelog: v1.0.0b4...v1.0.0b5

v1.0.0b4

What's Changed

• Unify magnetisation input by @yakutovicha in #136
• Fix a bug in cv dist: with POINTS also ATOMS is needed by @cpignedoli in #137
• Remove filename for restart wfn in the low_accuracy and debug protocols by @cpignedoli in #135
• PDOS work chain: handle the case when multiplicities are not provided by @yakutovicha in #140

Full Changelog: v1.0.0b3...v1.0.0b4

v1.0.0b3

What's Changed

• fix pp parser by @cpignedoli in #134

Full Changelog: v1.0.0b2...v1.0.0b3

v1.0.0b2

What's Changed

• Changing basis set and GTH potential for Na by @cpignedoli in #132
• Fix an import in the stm_tools module by @yakutovicha in #133

Full Changelog: v1.0.0b1...v1.0.0b2

v1.0.0b1

What's Changed

• Update README.md by @cpignedoli in #129
• Set 'protocol' as an independent input of workchains by @yakutovicha in #130
• Implement torsion collective variable, fix a bug with a wall time. by @cpignedoli in #131

Full Changelog: v1.0.0b0...v1.0.0b1

v1.0.0b0

What's Changed

• Pyupgrade set >=3.8, test against python 3.10 by @yakutovicha in #119
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #122
• Towards 1.0.0 stable release by @cpignedoli in #121
• Update several dependencies. by @yakutovicha in #128

New Contributors

• @pre-commit-ci made their first contribution in #122

Full Changelog: v1.0.0a0...v1.0.0b0

v1.0.0a0

What's Changed

• Explicit resources specification by @cpignedoli in #100
• Remove the "geometry_opt_mult" input from the cp2k GW workchains by @cpignedoli in #104
• Fix CI that fail due to the absence of PGSQL-12 by @yakutovicha in #110
• Use charge input in slab/bulk/molecule optimizations by @cpignedoli in #106
• Update setup.cfg file with new requirements by @AndresOrtegaGuerrero in #108
• Update GitHub actions, test against python 3.8, 3.9 by @yakutovicha in #112
• Update .pre-commit-config.yaml by @yakutovicha in #115
• Update the options namespace specification in the fragment separation work chain by @yakutovicha in #117
• Fix publish.yml workflow by @yakutovicha in #111
• Further update pyroject.toml by @yakutovicha in #118

New Contributors

• @AndresOrtegaGuerrero made their first contribution in #108

Full Changelog: v0.7.1...v1.0.0a0

v0.7.1

What's Changed

• Several changes in the FragmentSeparationWorkchain by @yakutovicha in #94

Full Changelog: v0.7.0...v0.7.1