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Add visuals to readme
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bobleesj committed Sep 18, 2024
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16 changes: 12 additions & 4 deletions CONTRIBUTING.md
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Expand Up @@ -61,18 +61,26 @@ pip install -e .
This command installs the project in "editable" mode so that changes you make to
the code are immediately available in the environment.

## Step 6: Make Changes and Push to Your Fork
## Step 6: Make Changes and Test

Make the necessary changes to the code. After completing your changes, stage and
commit your work:
Make the necessary changes to the code. Run unit tests locally:

```bash
pytest
```

## Step 7: Push to Your Fork

After completing your changes, stage and commit your work:

```bash
git add .
git commit -m "Describe your changes"
git push origin branch-name
```

## Step 7: Create a Pull Request

## Step 8: Create a Pull Request

Once your changes are pushed to your fork, go to the original repository on
GitHub. Visit https://github.com/bobleesj/cifkit and you should see a new button
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30 changes: 21 additions & 9 deletions README.md
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Expand Up @@ -36,30 +36,42 @@ variables for handling large datasets, on the order of tens of thousands, of
attributes such as coordination numbers, space groups, unit cells, shortest
distances, elements, and more.

### Example
### Example usage 1

You can visualize the polyhedron generated from each atomic site based on the
The example below uses `cifkit` to visualize the polyhedron generated from each atomic site based on the
coordination number geometry.

```python
from cifkit import Cif

# Example usage
cif = Cif("your_cif_file_path")
site_labels = cif.site_labels

# Loop through each site
# Loop through each site label
for label in site_labels:
# Dipslay each polyhedron, a file saved for each
# Dipslay each polyhedron, .png saved for each label
cif.plot_polyhedron(label, is_displayed=True)
```

![Polyhedron generation](assets/img/ErCoIn_polyhedron.png)

For more, polease read the official documention here
https://bobleesj.github.io/cifkit
### Example Usage 2

## Documentations
The following example generates a distribution of structure.

```python
from cifkit import CifEnsemble

ensemble = CifEnsemble("cif_containing_folder_path")
ensemble.generate_structure_histogram()
```

![structure distribution](assets/img/histogram-structure.png)

To learn more, please read the official documention here:
https://bobleesj.github.io/cifkit.

## Documentation

- [Official documentation](https://bobleesj.github.io/cifkit)
- [Developer guide](https://github.com/bobleesj/cifkit/blob/main/CONTRIBUTING.md)
Expand All @@ -75,7 +87,7 @@ Here is how you can contribute to the `cifkit` project if you found it helpful:
- Create a new issue for any bugs or feature requests
[here](https://github.com/bobleesj/cifkit/issues)
- Fork the repository and consider contributing changes via a pull request.
[![Fork GitHub repository](https://img.shields.io/github/forks/bobleesj/cifkit?style=social)](https://github.com/bobleesj/cifkit/network/members).
[![Fork GitHub repository](https://img.shields.io/github/forks/bobleesj/cifkit?style=social)](https://github.com/bobleesj/cifkit/fork).
Check out
[CONTRIBUTING.md](https://github.com/bobleesj/cifkit/blob/main/CONTRIBUTING.md)
for instructions.
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