**Installation**
===============

This page details how to install **OpenMMDL** on your local device. 

Installation via conda-forge
------------------------------

**OpenMMDL** is implemented in conda-forge and can be installed for linux-based system with the following command line:

.. code-block:: text

    conda install -c conda-forge openmmdl

Installation via repository
------------------------------
**OpenMMDL** can be installed from the repository by creating the conda environment defined in *environment.yml*.

The first step of the installation of **OpenMMDL** on your device consists in the cloning of **OpenMMDL** to your home directory.
This can be achieved by using the following command lines:

.. code-block:: text

    cd ~
    git clone https://github.com/wolberlab/OpenMMDL

**OpenMMDL** supports Python 3.11-3.12 and uses several packages, which can be installed in a separate conda environment (we recommend miniconda):

.. code-block:: text

    cd OpenMMDL
    conda env create -f environment.yml -n openmmdl

After installation, activate the conda environment:

.. code-block:: text

    conda activate openmmdl

Install the **OpenMMDL** package with the required entry points via pip:

.. code-block:: text

    pip install .

This should lead to the environment having now all the required packages and entry points for **OpenMMDL**.

Checking the installation
------------------------------

After installing **OpenMMDL**, you can check whether the entry points
and packages are available with:

.. code-block:: text

    openmmdl check

This command prints the **OpenMMDL** version, Python version, platform information,
and the availability of important dependencies such as **OpenMM**, **MDAnalysis**,
**RDKit**, **ProLIF**, **PLIP**, **Flask**, and **NGLView**.

For CI or scripted checks, use:

.. code-block:: text

    openmmdl check --strict

With ``--strict``, the command exits with a non-zero return code if a required
dependency is missing.


Installation via Docker
------------------------------

**OpenMMDL** is mainly supported for Linux distribution systems, thus for Windows and MacOS the installation with docker may be preferred, due to docker creating an image with *ubuntu:22.04*.

For this first clone this repository:

.. code-block:: text

    cd ~
    git clone https://github.com/wolberlab/OpenMMDL

change the path to the **OpenMMDL** folder and build the docker image from there:

.. code-block:: text

    cd OpenMMDL
    docker build -t openmmdl_env .

This will build the **OpenMMDL** image with docker. Now that it is build you can access it through an interactive terminal:

.. code-block:: text

    docker run -it --name openmmdl_test openmmdl_env
    
From there you can access all the **OpenMMDL** entry points. Currently due to **OpenMMDL Setup** using flask it can be difficult to access it through the docker image.