Installation

Dependencies

SEEKR2 (https://seekr2.readthedocs.io/en/latest/installation.html) (Recommended)

OpenMM (http://docs.openmm.org/latest/userguide/library.html) (Recommended)

AmberTools (https://ambermd.org/AmberTools.php) (Optional - required for some tutorials)

Make sure that you have installed SEEKR2 before Seekrtools. (Most Seekrtools programs have SEEKR2 as a dependency). You can find the SEEKR2 Github repostory at https://github.com/seekrcentral/seekr2.git and the SEEKR2 documentation at https://seekr2.readthedocs.io/en/latest.

Install Seekrtools

If you are using Mamba/Conda (recommended) with SEEKR2, make sure that the environment is activated before executing the following steps to install Seekrtools:

git clone https://github.com/seekrcentral/seekrtools.git
cd seekrtools
python -m pip install .

Test Seekrtools

One may also optionally run tests.:

pytest