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Resolves #12: Formatting with black #13

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2 changes: 2 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -6,3 +6,5 @@ temp/
example_models/Si/models/GAP/*
!example_models/Si/models/GAP/README
.DS_Store
*.eggs
*.egg-info
24 changes: 24 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -92,3 +92,27 @@ directory. This routine loads up a file called `bulk.xyz` from the same test dir
(this is why the full path name of the `test.py` script has to be
passed as the first argument), and calculates the Energy-Volume curve
of that structure, and also computes the elastic constants.

Install
-------

To use `testingframework` as a module, go to the git_dir and run

```bash
pip install -e .
```
`-e` command ensures that changes to the scirpts will be kept up do date upon import.
Now utilities can be importes as `from testingframework.share.utilities`


Formatting
----------

The git repo is formatted using `black`. Install `black` using
```bash
pip install black
# or
conda install -c conda-forge black
```

To [use black](https://www.freecodecamp.org/news/auto-format-your-python-code-with-black/) simpy do: `black file_to_format.py` or use `black *` to format whole direcotries, or whole repository. The easiest way to use black is by integrating it into your favorite ediotr: [for VS Code](https://dev.to/adamlombard/how-to-use-the-black-python-code-formatter-in-vscode-3lo0), [for Jupyter Noteooks](https://github.com/drillan/jupyter-black).
34 changes: 0 additions & 34 deletions example_models/Si/models/CASTEP_ASE/model.py

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38 changes: 0 additions & 38 deletions scripts/analyze_Bain_path.py

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73 changes: 0 additions & 73 deletions scripts/analyze_RSS.py

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80 changes: 0 additions & 80 deletions scripts/analyze_chemical_order.py

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52 changes: 0 additions & 52 deletions scripts/analyze_decoh.py

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