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v1.4.5

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@github-actions github-actions released this 20 Aug 16:57
· 76 commits to master since this release
v1.4.5
2c6ffd2

Features

  • CLI tools will now accept phonopy data produced by janus-core, with filenames in the form "{label}-phonopy.yml" and "{label}-force_constants.hdf5".

Bug fixes

  • Fixed a bug in subtraction of dipole-dipole contribution from force constants with non-symmetric supercell matrix. This affects import from Phonopy results where

    a) Born effective charges and dielectric tensor were included;
    b) sc_matrix != sc_matrix.T .

Maintenance

  • Pytest configuration has been moved from tests_and_analysis/test/pytest.ini to the main pyproject.toml. This means it is more likely to be picked up automatically when running tests outside of the CI workflows.

  • Some Einstein summations have been replaced with equivalent matrix multiplications; this should improve performance and legibility.

  • Fixed a unit test which used pytest.approx() incorrectly.

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