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openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
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Does kliff only support periodic systems? #2

Closed ghost closed 5 years ago

ghost commented 5 years ago

Dear Mingjian,

I found the "Lattice" is required in the extxyz file, otherwise, the code would throw an error. Does that mean current version of kliff only support periodic systems? If it is the truth, do you plan to add the support of non-periodic system in the further>

Best wishes,

Xin

mjwen commented 5 years ago

Hi Xin,

KLIFF do support non-periodic systems. In "Lattice", you need to provide the three lattice vectors of the simulation box, so it has nothing to do with periodic boundary conditions (PBCs). Instead, you can specify PBCs along the three lattice vectors using the "PBC" key in the extended XYZ file. For example, PBC="1 0 0" means use PBC along the first lattice vector direction but not the second and third directions. See the docs for more.