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@mbercx mbercx commented Oct 9, 2025

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mbercx added 2 commits October 9, 2025 13:42
Note that the XML units are:

- forces: Ha / Bohr
- stress: Ha / Bohr^3

Hence we need to be careful when converting to our (currently) desired units:

- forces: eV / Angstrom
- stress: GPa

For now, we also avoid using `numpy` in the base outputs. We should evaluate soon
whether or not avoiding this dependency is feasible/desirable, because it does
make the code less readable.
@mbercx mbercx merged commit e7bc432 into aiidateam:main Oct 9, 2025
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@mbercx mbercx deleted the new/forces-stress branch October 9, 2025 04:57
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