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Published February 4, 2025 | Version v1.0.0b8
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nanotech-empa/aiida-nanotech-empa: v1.0.0b8

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

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nanotech-empa/aiida-nanotech-empa-v1.0.0b8.zip

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