File formats

The currently accepted file formats are files with these endings:

1. tb, sids file format for geometry/tight-binding models in pure ASCII format.

2. xyz, standard coordinate format

   NOTE that sids uses the comment field in the xyz file to store the unit-cell. Hence, unit-cell sizes are preserved in *xyz files read/generated by sids.

3. nc, reads/writes NetCDF4 files created by SIESTA.

4. TBT.nc/PHT.nc, reads NetCDF4 files created by TBtrans/PHtrans.

5. fdf, SIESTA native input file format.

6. XV, SIESTA native coordinate format for MD re-runs.

7. POSCAR/CONTCAR, VASP coordinate format.

   NOTE the current implementation does not contain atomic species, i.e. the returned geometry is made of Hydrogen atoms.

8. gout, reads geometries from GULP output

   NOTE that sids currently does not implement writing GULP input files.

9. ascii, reads geometries from BigDFT ascii input files.