nanotech-empa/aiida-nanotech-empa: v1.0.0

What's Changed

• Feature/resources by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/100
• Removed from the cp2k GW workchains the "geometry_opt_mult" input. Fixes #103 by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/104
• Fix CI that fail due to the absence of PGSQL-12 by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/110
• Use charge input in slab/bulk/molecule optimizations. by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/106
• Updating setup.cfg file with new requirements by @AndresOrtegaGuerrero in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/108
• Update GitHub actions, test against python 3.8, 3.9 by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/112
• Update .pre-commit-config.yaml by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/115
• Update "options" namespace specification in fragment separation workchain. by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/117
• Fix publish.yml workflow by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/111
• Further update pyroject.toml by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/118
• Pyupgrade set >=3.8, test against python 3.10 by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/119
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/122
• Towards 1.0.0 stable release by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/121
• Update several dependencies. by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/128
• Update README.md by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/129
• Set 'protocol' as an independent input of workchains by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/130
• Implement torsion collective variable, fix a bug with a wall time. by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/131
• Changing basis set and GTH potential for Na by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/132
• Fix an import in the stm_tools module by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/133
• fix pp parser by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/134
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/138
• Unify magnetisation input. by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/136
• bug in cv dist: with POINTS also ATOMS is needed by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/137
• Remove filename for restart wfn in the low_accuracy and debug protocols by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/135
• PDOS work chain: handle the case when multiplicities are not provided. by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/140
• Fix/Tb by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/144
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/147
• Update aiida-qe plugin to ~=4.4 by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/142
• Fix/elpa daint gpu by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/149
• use absolute value for convergence wrt CV increment by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/150
• fixed minimum number of nodes by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/148
• Improve the compatibility check of available WFN for the UKS case by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/151
• Temporary set the withmpi option to True for the stm and overlap calculations by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/152
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/154
• Remove temporary fix for the withmpi problem by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/155
• Drop support for Python 3.8, enable Python 3.11 by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/156
• Update README.md by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/158
• set default symmetry to NONE in the geo_opt protocol by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/160
• Bump aiida-cp2k dependency by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/161
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/162
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/164
• Compute properties (energy/forces) on series of geometries by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/157
• Nics by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/166
• Add cubehandler calculation to the orbitals workchain by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/163
• use DZVP basis set for Fe by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/165
• setting ELPA to AUTO in protocols by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/172
• fixed units in FIXED_POINT in colvars by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/171
• modifications needed for alps added input walltime by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/173
• Fix pre-commit issues by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/174
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/170
• Update cp2k dependency by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/175
• resources updated for alps by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/177
• fixed bugs in possibility to ressart reftraj and updated example by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/176
• Fix pre-commit issues. by @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/178
• changed few defaults by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/179
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/180
• added input charge by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/183
• Remove 2PPAFM from the AFM workchain by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/181
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/184
• Option to skip OVERLAP in PDOS by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/185
• Feature/cubes by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/186
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/188
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/189
• Fix/eiger by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/190
• Accept flexible atom index ranges by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/191
• Refresh workflow examples by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/192
• removed analyze_structure by @cpignedoli in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/169

New Contributors

• @AndresOrtegaGuerrero made their first contribution in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/108
• @pre-commit-ci[bot] made their first contribution in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/122

Full Changelog: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v0.7.1...v1.0.0