A lot of projects need chemical file samples to be tested, this project can be used as a submodule of the project
In your own project, type
git submodule add https://github.com/atomse/chem_file_samples
to add these files to chem_file_samples, then you can test your project.
store all available files, just os.listdir(python) could get all
- gaussian/gaussian-out/gaussian-fchk/gaussian-nbo-out
- POSCAR/vasp/vasp-xml
- CP2K/CP2k-out
- ADF/ADF-out
- siesta/siesta-out
- orca/orca-out
- abinit/abinit-out
- cif
- gromacs/gromacs-top
store all unavaiable files, but could be used in the future
- castep
- msi