Published January 14, 2023
| Version v1.0.0a0
Software
Open
nanotech-empa/aiida-nanotech-empa: v1.0.0a0
Description
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/moleculeoptimizations. 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.yamlby @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.tomlby @yakutovicha in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/118
- @AndresOrtegaGuerrero made their first contribution in https://github.com/nanotech-empa/aiida-nanotech-empa/pull/108
Full Changelog: https://github.com/nanotech-empa/aiida-nanotech-empa/compare/v0.7.1...v1.0.0a0
Files
nanotech-empa/aiida-nanotech-empa-v1.0.0a0.zip
Files
(1.0 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/nanotech-empa/aiida-nanotech-empa/tree/v1.0.0a0 (URL)