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Standard package for reading and writing atomic structures represented as an AtomsBase-compatible data structure. AtomsIO currently integrates with
- Chemfiles
- ExtXYZ
- ASEconvert (respectively ASE)
- XCrySDenStructureFormat
and supports all file formats any of these packages support. Amongst others AtomsIO supports the following formats
- Crystallographic Information Framework (CIF) files
- Quantum Espresso / ABINIT / VASP input files
- ASE / Gromacs / LAMMPS / Amber trajectory files
- XYZ and extxyz files
- XSF (XCrySDen) structure and trajectory files
For more details see the documentation.