1. Quick installation instructions for MDPOW¶
MDPOW is compatible with Python >=3.8 and tested on Ubuntu and Mac OS.
We recommend that you install MDPOW in a virtual environment.
1.1. Installation for users¶
Most users should follow these instructions.
We use the Anaconda distribution with the conda
command to manage
dependencies (see installing the Anaconda distribution for details on how to
set up conda
).
To run MDPOW you will also need to install a compatible version of GROMACS.
1.1.1. Conda environment with pre-requisites¶
Make a conda environment with the latest packages for Python 3.8 or higher with the name mdpow; this installs the larger dependencies that are pre-requisites for MDPOW:
conda create -c conda-forge -n mdpow numpy scipy matplotlib seaborn mdanalysis pyyaml alchemlyb pandas gromacswrapper rdkit
conda activate mdpow
Install MDPOW with pip
:
pip install mdpow
1.1.2. Installation from source¶
Instead of the pip-installation of MDPOW, you can also install from source:
conda activate mdpow
git clone https://github.com/Becksteinlab/MDPOW.git
pip install ./MDPOW
(Older releases are available but outdated; use the latest source for now.)
1.1.3. Checking that the installation worked¶
Check that you can run the mdpow-*
commandline tools:
mdpow-equilibrium --help
should print a whole bunch of messages. If your GROMACS installation
cannot be found, make sure you source GMXRC
or load the appopriate
modules or whatever else you have to do so that the gmx
command is
found. See https://gromacswrapper.readthedocs.io for more details.
Check that you can import the module:
python
>>> import mdpow
>>> help(mdpow)
In case of problems file an issue at https://github.com/Becksteinlab/MDPOW/issues
1.2. Developer installation¶
A development install is useful while hacking away on the code:
cd MDPOW
pip install -e .