Fix incorrect ordering of the ase cell #306
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❌ Failed to start running tests on this pull request. (details) |
pabloferz
approved these changes
Mar 20, 2024
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Storing the cell from an ASE MD environment currently will perform a transpose unintentionally. This error is usually harmless, but will cause problems when the cell is triclinic and restarting from a previous state. This pull request fixes this problem.