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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)
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
For more details see the documentation.
These file formats were supported in earlier versions of AtomsIO, but are now dropped as the implementing packages lack a maintainer and no longer function with the most recent version of AtomsBase.
- XSF (XCrySDen) structure and trajectory files were supported using the XCrySDenStructureFormat package. In case of interest, see the draft PR, which can be completed to re-enable support.