Code

ASE Backend For PBC Computation#310

Code

Merged

laserkelvin merged 4 commits intoIntelLabs:mainIntelLabs/matsciml:mainfrom melo-gonzo:ase-periodicmelo-gonzo/matsciml:ase-periodicCopy head branch name to clipboardOct 22, 2024

+187-6

Commits

Commits on Oct 21, 2024

• feat: adding ase backend for computing periodic boundary conditions

  melo-gonzo

  committed
  ab2cbcd

Commits on Oct 22, 2024

• fix: updating type hint

  melo-gonzo

  committed
  9e6919b

• fix: adding comment to note 3d pbc is hard coded.

  melo-gonzo

  committed
  4d5eb4c

• feat: adding test to compare pbc calculation from pymatgen and ase

  melo-gonzo

  committed
  a0af875