diff --git a/README.md b/README.md index cc0ac94..b495a48 100644 --- a/README.md +++ b/README.md @@ -6,22 +6,15 @@ and developed further while at [Scanlon Materials Theory Group](https://github.c The recommended way of installing is to clone the repository and make a local installation using pip: -``` shell +```bash git clone https://github.com/ajjackson/mctools.git cd mctools pip install --user -e . ``` -ase-convert (Convert structure files) -------------------------------------- -Use ASE to read a crystal structure file and write out to target format. Call with `-h` flag for usage information. ASE can also get this information from some output file formats, which is useful. - -``` -# EXAMPLE: read relaxed structure from aims output and write VASP input -bash> ase_convert.py aims.out POSCAR - -# EXAMPLE: Convert between files with non-standard names -bash> ase_convert.py -f vasp MY_SUPER_POSCAR -t cif MY_SUPER_CIF +To run unit tests, install pytest and run with +```bash +python -m pytest ``` get-spacegroup (Spacegroup tolerances)