Getting Started

Install the mdaencore package by any of the methods described below:

Installation

Install mdaencore from the conda-forge channel by first adding conda-forge to your channels with:

conda config --add channels conda-forge
conda config --set channel_priority strict

Once the conda-forge channel has been enabled, mdaencore can be installed with conda:

conda install mdaencore

or with mamba (if you have it installed):

mamba install mdaencore

Install mdaencore from PyPi with pip:

pip install mdaencore

mdaencore can also be installed from source. First download and navigate to the source code from GitHub with

git clone --depth=1 https://github.com/MDAnalysis/mdaencore.git
cd mdaencore

The packages is now installable with pip:

pip install .

For full functionality of the mdaencore.fit_clusters() function, also install the scikit-learn package

pip install scikit-learn

Install pytest and the mdanalysistests package (either with conda or pip). Run the tests with

pytest -v --pyargs mdaencore.tests

You should see the tests running and finishing with no failures. It may look similar to the following:

============================= 57 passed, 2 xpassed, 11 warnings in 24.48s ==============================

(The exact numbers may differ but there should be no failed tests.)