Examples

Runnable scripts from the repository’s examples/ directory.

• Asymmetric units: reading a CIF, expanding it, and going back again
• Building a UnitcellStructure three ways, and reading its geometry back out exactly
• Build exact general, orthogonal, and cubic supercells
• Disorder, vacancies, and attached species: what a site can actually hold
• Reading VASP POSCAR and CONTCAR files into a UnitcellStructure
• Reading, inspecting and writing CIF files
• Reading VASP POSCAR and CONTCAR files
• Read a small synthetic VASP output directory.
• Data precision: letting the file choose the tolerance
• Serving structures as OPTIMADE, with derived fields and custom properties