Add unit conversion and nopbc occasion for quip/gap/xyz

deepmodeling / dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

https://docs.deepmodeling.com/projects/dpdata/

GNU Lesser General Public License v3.0

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Closed SchrodingersCattt closed 5 days ago

SchrodingersCattt commented 5 months ago

Common units of energy and force are converted to eV and eV/angstrom to adapt datasets in such format.
The "nopbc" is applied when Lattice information does not exist.

njzjz commented 5 months ago

The old UT doesn't pass.