Getting Started

This page details how to get started with mdahole2. Note that mdahole2 is currently only supported on Linux or macOS.

Documentation

Documentation is hosted on GitHub Pages.

Download source code

The mdahole2 source code is hosted on GitHub and can be downloaded with

git clone git@github.com:MDAnalysis/mdahole2.git

with an SSH key, or with

git clone https://github.com/MDAnalysis/mdahole2.git

Build and installation

mdahole2 is currently only installable from source (although hosting on conda-forge is planned). As such conda-build is required. To download this utility, invoke:

conda install conda-build

From the repository root directory, run

conda build . && conda install --use-local mdahole2

to build the package and install the local build.

Installing hole2

mdahole2 requires the hole2 executable to be installed.

This is most easily done using conda, mamba, or a similar package manager. For example, to install hole2 using mamba:

mamba install -c conda-forge hole2

Alternatively, hole2 can be installed from the original HOLE website.