From 0edf869b11c54d917924b2d8c55b771fed08a6d8 Mon Sep 17 00:00:00 2001 From: EnricoTrizio Date: Thu, 16 Nov 2023 17:39:32 +0100 Subject: [PATCH] Added installation info to README.txt --- README.md | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/README.md b/README.md index 6209321b..7cd2b372 100644 --- a/README.md +++ b/README.md @@ -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.