Fix import from Castep lattice_abc format #247
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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.
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After a brief discussion with @jryates : let's error out if the user specifies abs coordinates with lattice_abc. The error message can instruct the user to fix it using |
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.
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@utf I think all is good here, I'll push a release tag in a few days so you have a chance to object! |
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Looks goot to me! |
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Closes #107
Cell files with lattice_abc vectors were broken, and this was not causing test failures because it wasn't tested. Here we:
abs_positions. The positions will very likely be wrong in this case; but not many features of Sumo are impacted, so perhaps it would be overkill to error out entirely.