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Update README: mention unit tests, drop ase-convert
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ajjackson committed May 28, 2024
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Expand Up @@ -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)
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