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Fix import from Castep lattice_abc format #247

Merged
merged 4 commits into from
Nov 7, 2024
Merged

Fix import from Castep lattice_abc format #247

merged 4 commits into from
Nov 7, 2024

Commits on Aug 29, 2024

  1. Unit test and fixes for castep lattice_abc format

    Cell files with lattice_abc vectors were broken, and this was not
    causing test failures because it wasn't tested. Here we:
    
    - Create test files with and without explicit dimension units
    - fix the treatment of lattice_abc data in "two-rows" format (no unit)
    - support recent versions of Pymatgen by migrating to
    - Lattice.from_parameters
      from the deprecated Lattice.from_lengths_and_angles
    - Note that Lattice.from_parameters does not produce the same cell
      matrices as CASTEP, and raise a warning if the user has
      abs_positions. The positions will very likely be wrong in this case;
      but not many features of Sumo are impacted.
    ajjackson committed Aug 29, 2024
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  2. Changelog update

    ajjackson committed Aug 29, 2024
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Commits on Nov 6, 2024

  1. Raise an error when faced with ambiguous CASTEP .cell

    CASTEP and Pymatgen orientation are likely to be different from the
    same lattice vectors. To avoid building incorrect structures, refuse
    to work with lattice_abc and positions_abs simultaneously.
    ajjackson committed Nov 6, 2024
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  2. Update CHANGELOG

    ajjackson committed Nov 6, 2024
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