diff --git a/README.md b/README.md index 8cbe498..95b3df5 100644 --- a/README.md +++ b/README.md @@ -10,7 +10,8 @@ ## Purpose -> [Go to the documentation](https://bramble.imc-tue.nl). +> [!TIP] +> Detailed documentation can be found [here](https://bramble.imc-tue.nl). Bramble is a single atom pattern recognition algorithm based on the Common Neighbor Analysis method. It can efficiently construct CNA fingerprints per @@ -98,4 +99,14 @@ you would normally use for running Bramble. ```bash docker exec -it bramble /bin/bash +``` + +Go to the `/home/bramble/data` folder and make sure you have copied +`patterns.json` and `pa_fcc111.txt` to this folder. +Since the `bramble` executable is available from the path, you +can directly invoke it. To perform a pattern identification, run + +```bash +cd /home/bramble/data +bramble -p patterns.json -i POSCAR_Rh111 -o pa_fcc111.txt ``` \ No newline at end of file