Merge main #236
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Merge main #236
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# Conflicts: # atomistics/workflows/elastic/workflow.py # atomistics/workflows/evcurve/workflow.py # atomistics/workflows/quasiharmonic.py
Rename output parameter to output_keys
Rename fields() to keys()
# Conflicts: # atomistics/calculators/ase.py # atomistics/calculators/lammps/calculator.py # atomistics/calculators/lammps/helpers.py # atomistics/calculators/qe.py # atomistics/workflows/elastic/workflow.py # atomistics/workflows/evcurve/debye.py # atomistics/workflows/evcurve/workflow.py # atomistics/workflows/phonons/workflow.py # atomistics/workflows/quasiharmonic.py
…_output # Conflicts: # atomistics/calculators/ase.py # atomistics/calculators/lammps/calculator.py # atomistics/calculators/lammps/helpers.py # atomistics/shared/thermal_expansion.py
Introduce get_thermal_expansion_output() function
# Conflicts: # atomistics/calculators/lammps/calculator.py # atomistics/calculators/lammps/helpers.py
Initialise Output classes only in the functions
--- updated-dependencies: - dependency-name: gpaw dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <[email protected]>
Bump gpaw from 23.9.1 to 24.1.0
Define output classes based on instances rather than classes
More Typing
Phonon workflow - generate displacements only in generate_structure()
QuasiHarmonic: Fix strain
Update phonopy to 2.22.0
Bumps [phonopy](https://phonopy.github.io/phonopy/) from 2.22.0 to 2.22.1. --- updated-dependencies: - dependency-name: phonopy dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]>
Bump phonopy from 2.22.0 to 2.22.1
Bumps [structuretoolkit](https://github.com/pyiron/structuretoolkit) from 0.0.21 to 0.0.22. - [Release notes](https://github.com/pyiron/structuretoolkit/releases) - [Commits](pyiron/structuretoolkit@structuretoolkit-0.0.21...structuretoolkit-0.0.22) --- updated-dependencies: - dependency-name: structuretoolkit dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]>
….0.22 Bump structuretoolkit from 0.0.21 to 0.0.22
Bumps [scipy](https://github.com/scipy/scipy) from 1.12.0 to 1.13.0. - [Release notes](https://github.com/scipy/scipy/releases) - [Commits](scipy/scipy@v1.12.0...v1.13.0) --- updated-dependencies: - dependency-name: scipy dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]>
Bump scipy from 1.12.0 to 1.13.0
Bumps [pandas](https://github.com/pandas-dev/pandas) from 2.2.1 to 2.2.2. - [Release notes](https://github.com/pandas-dev/pandas/releases) - [Commits](pandas-dev/pandas@v2.2.1...v2.2.2) --- updated-dependencies: - dependency-name: pandas dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <[email protected]>
Bump pandas from 2.2.1 to 2.2.2
Bumps [spglib](https://github.com/spglib/spglib) from 2.3.1 to 2.4.0. - [Release notes](https://github.com/spglib/spglib/releases) - [Changelog](https://github.com/spglib/spglib/blob/develop/ChangeLog.md) - [Commits](spglib/spglib@v2.3.1...v2.4.0) --- updated-dependencies: - dependency-name: spglib dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <[email protected]>
Bump spglib from 2.3.1 to 2.4.0
Update LAMMPS to 2024.02.07
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