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