Migrating from pymatgen
Structure.from_pymatgen accepts both pymatgen.core.Structure and pymatgen.core.Molecule; to_pymatgen returns the matching type.
| Task | pymatgen | xtalforge |
|---|---|---|
| Read | Structure.from_file("x.cif") | xtalforge.read("x.cif") |
| Read a molecule | Molecule.from_file("x.xyz") | xtalforge.read("x.xyz") |
| Cell | structure.lattice.matrix | structure.lattice.matrix |
| Cartesian positions | structure.cart_coords | structure.positions |
| Fractional positions | structure.frac_coords | structure.frac_positions |
| Species | structure.species | structure.sites |
| Partial occupancy | site.species | site occupancy |
| Symmetry | SpacegroupAnalyzer(structure) | xtalforge.detect_symmetry(structure) |
| Supercell | structure.make_supercell([2, 2, 1]) | structure.supercell(2, 2, 1) |
| Export | structure.to(filename="x.cif") | structure.write("x.cif") |
python
import xtalforge
from pymatgen.core import Structure as PmgStructure
pmg = PmgStructure.from_file("POSCAR")
structure = xtalforge.Structure.from_pymatgen(pmg)
print(structure.formula)
pmg_back = structure.to_pymatgen()Disordered sites keep one core site per occupied species with its occupancy; the adapter is lossless for the common single-species case and records the pymatgen species composition when a site carries more than one species.