Published February 4, 2025
| Version v1.0.0b8
Software
Open
nanotech-empa/aiida-nanotech-empa: v1.0.0b8
Authors/Creators
- 1. Empa
Description
What's Changed
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/162
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci 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 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
Full Changelog: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v1.0.0b7...v1.0.0b8
Files
nanotech-empa/aiida-nanotech-empa-v1.0.0b8.zip
Files
(713.2 kB)
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md5:dcaaa8ba39a573466828b72b9d04a147
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Additional details
Related works
- Is supplement to
- Software: https://github.com/nanotech-empa/aiida-nanotech-empa/tree/v1.0.0b8 (URL)
Software
- Repository URL
- https://github.com/nanotech-empa/aiida-nanotech-empa