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Merge pull request #102 from luigibonati/installation_info
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Add installation info for main page, closes #101
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EnricoTrizio authored Nov 17, 2023
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Expand Up @@ -33,6 +33,29 @@ Some of the **CVs** which are implemented, organized by learning setting:

And many others can be implemented based on the building blocks or with simple modifications. Check out the documentation and the examples section!

---


**Install with `pip`**

The library is available on [PyPi](https://pypi.org/project/mlcolvar/) and can be installed with `pip`. This is the preferred choice for **users** as it automatically installs the package requirements.

```bash
pip install mlcolvar
```

**Clone from GitHub**

The library can also be installed cloning the repository from GitHub. This is the preferred choice for **developers** as it provides more flexibility and allows editable installation.

```bash
git clone https://github.com/luigibonati/mlcolvar.git
cd mlcolvar
pip -e install .
```



---

**PLUMED interface**: the resulting CVs can be deployed for enhancing sampling with the [PLUMED](https://www.plumed.org/) package via the [pytorch](https://www.plumed.org/doc-master/user-doc/html/_p_y_t_o_r_c_h__m_o_d_e_l.html>`_) interface, available since version 2.9.
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