imdclient 0.1.2

Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD

IMDClient

Latest release
Status
Community

Receiver for IMDv3 protocol from simulation engines like Gromacs, LAMMPS, and NAMD.

IMDClient is bound by a Code of Conduct.

Installation

To build IMDClient from source, we highly recommend using virtual environments. If possible, we strongly recommend that you use Anaconda as your package manager. Below we provide instructions both for conda and for pip.

With conda

Ensure that you have conda installed.

Create a virtual environment and activate it:

conda create --name imdclient
conda activate imdclient

Build this package from source:

pip install -e .

If you want to update your dependencies (which can be risky!), run:

conda update --all

And when you are finished, you can exit the virtual environment with:

conda deactivate

With pip

To build the package from source, run:

pip install .

If you want to create a development environment, install the dependencies required for tests and docs with:

pip install ".[test,doc]"

Copyright

The IMDClient source code is hosted at https://github.com/becksteinlab/imdclient and is available under the GNU General Public License, version 3 (see the file LICENSE).

Copyright (c) 2024, Lawson

Acknowledgements

Project based on the MDAnalysis Cookiecutter version 0.1.