Download and Installation

Quick Installation using pip

It is recommended method to install gmx_clusterByFeatrues.

Following Python versions are supported:

  • Python 3.9

  • Python 3.10

  • Python 3.11

  • Python 3.12

No dependency on GROMACS. Install and use it.

On Linux

Distributions with glibc version 2.28 or later are supported. Some of the supported distributions are:

  • Debian 10+

  • Ubuntu 18.10+

  • Fedora 29+

  • CentOS/RHEL 8+

Use following steps to install gmx_clusterByFeatrues:

sudo python3 -m pip install gmx-clusterByFeatures

On MacOS

Python3 is available through Homebrew package manager.

Currently, MacOS versions 12.0+ and 13.0+ versions are supported.

python3 -m pip install gmx-clusterByFeatures

Updating gmx_clusterByFeatrues

To update the gmx_clusterByFeatrues package use following command:

python3 -m pip install --upgrade --no-deps gmx-clusterByFeatures

--upgrade flag is used to update the package and --no-deps prevents update of dependent packages like numpy, scipy, matplotlib etc.

Installation from source-code

Installation from source-code is recommended through conda environment.

  1. Clone the repository:

git clone --recursive https://github.com/rjdkmr/gmx_clusterByFeatures.git

  1. Change directory to gmx_clusterByFeatures:

cd gmx_clusterByFeatures

  1. Create conda environment and install dependencies:

conda env create -y --prefix ./venv --file environment.yaml

  1. Activate the environment:

conda activate ./venv

  1. Run the following script to install local GROMACS and subsequently install gmx_clusterByFeatures:

bash -i scripts/build_dev_setup_conda.sh