MDAnalysis Dev installation using CONDA

MDAnalysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD) simulations in many popular formats. It can write most of these formats, too, together with atom selections suitable for visualization or native analysis tools.

Here is a guide about how to install the DEV version:

Two notes: (1) I have installed the Intel compilers, but now, I will use the GNU compilers (gcc and gfortran). (2) Also, I will use pip from conda environment (to known where pip is installed: which -a pip).

  • conda create --name mda2.1dev python=3.9
  • conda install -c conda-forge nglview
  • conda install -c conda-forge pandas
  • conda install -c conda-forge msgpack-python
  • conda install -c conda-forge jupyterlab (to use JupyterLab)
  • /home/icamps/anaconda3/envs/mda2.1dev/bin/pip install nodejs(to use JupyterLab)
  • jupyter labextension install @jupyter-widgets/jupyterlab-manager(to use JupyterLab)

Download the dev version from Github:

  • git clone
  • cd mdanalysis
  • export CC=gcc; export FC=gfortran
  • /home/icamps/anaconda3/envs/mda2.1dev/bin/pip install -e package/
  • /home/icamps/anaconda3/envs/mda2.1dev/bin/pip install -e testsuite/
  • conda install -c conda-forge mdanalysisdata

To activate the mda2.1dev environment: conda activate mda2.1dev