dpdata icon indicating copy to clipboard operation
dpdata copied to clipboard

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

Open SchrodingersCattt opened this issue 1 year ago • 1 comments

  • 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.

SchrodingersCattt avatar Feb 06 '24 01:02 SchrodingersCattt

The old UT doesn't pass.

njzjz avatar Feb 06 '24 02:02 njzjz