Published December 12, 2023
| Version v1.0.0b5
Software
Open
nanotech-empa/aiida-nanotech-empa: v1.0.0b5
Description
What's Changed
- 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 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
Full Changelog: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b4...v1.0.0b5
Files
nanotech-empa/aiida-nanotech-empa-v1.0.0b5.zip
Files
(644.3 kB)
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Additional details
Related works
- Is supplement to
- Software: https://github.com/nanotech-empa/aiida-nanotech-empa/tree/v1.0.0b5 (URL)