Installation

Users can download a stable version of mstool from PyPi or the up-to-date version from GitHub. In either case, openMM should be installed with conda first.

$ conda install -c conda-forge openmm

Option 1. PyPi

Once you install openMM with conda, mstool can be easily installed through PyPi:

$ pip install mstool

Optionally, if one wishes to register a shortcut for the base path of mstool to a shell config ($HOME/.bashrc or $HOME/.zshrc):

$ dir=$(pip show mstool | grep Location | awk '{print $2}')
$ echo "mstoolpath=$dir/mstool" >> yourshellconfig

Option 2. GitHub

Once you install openMM with conda, download mstool from GitHub and install it:

$ git clone git@github.com:ksy141/mstool.git
$ cd mstool
$ pip install .

Optionally, if one wishes to register a shortcut for the base path of mstool to a shell config ($HOME/.bashrc or $HOME/.zshrc):

$ dir=$(pip show mstool | grep Location | awk '{print $2}')
$ echo "mstoolpath=$dir/mstool" >> yourshellconfig

Option 3. Manual

mstool can be installed manually from the source code. After installing openMM with conda, Install the following dependencies:

• python (>=3.7)

• cython

• pandas

• numpy

• matplotlib

Once you install the dependencies, download the source code from GitHub and compile the cython code.

$ cd ~
$ git clone git@github.com:ksy141/mstool.git
$ cd mstool/src/mstool/lib
$ python setup.py build_ext --inplace &> /dev/null

Finally, add mstool to your shell configuration: $HOME/.bashrc or $HOME/.zshrc

$ echo "export PYTHONPATH=$HOME/mstool/src:\$PYTHONPATH" >> yourshellconfig
$ echo "mstoolpath=$HOME/mstool/src/mstool" >> yourshellconfig