Installation

Using conda on linux

If you are working on linux (including Windows subsystem WSL) you only need to run the following command with conda that creates a new environment and installs MechaSuite:

$ conda create -n ms rm-compchem::mechasuite -c conda-forge
$ conda activate ms

and you are ready to go. For other operating systems you need to build the package (see below).

Building and installing with 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 .