Installation

Using conda

The root directory contains the conda recipe for building and installing the conda package. As MechaSuite is distributed as a conda package, it can be used across Windows, macOS, and Linux systems.

With miniconda already installed, MechaSuite can be build using the following commands:

$ conda activate base
$ conda install conda-build
$ git clone https://github.com/rm-compchem/mechasuite.git
$ cd mechasuite
$ conda-build conda-recipe -c conda-forge

Then, create a conda environment called ms and install MechaSuite:

$ conda create -n ms -c conda-forge
$ conda activate ms
$ conda install mechasuite --use-local -c conda-forge

Installing only python modules

If you are only interested in installing and using the python-based modules, mechadata and mechakinetics, execute the following commands:

$ git clone https://github.com/rm-compchem/mechasuite.git
$ cd mechasuite
$ pip install -r requirements.txt
$ pip install .