imdclient 0.2.3

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

IMDClient requires Python 3.10 or higher.

Install via mamba (recommended)

To install the latest release of IMDClient from conda-forge:

mamba install -c conda-forge imdclient

Install via pip

To install the latest release of IMDClient from PyPI:

pip install imdclient

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Building from Source

To build IMDClient from source, we highly recommend using virtual environments. If possible, we recommend that you use mamba as your package manager through miniforge. (You can substitute conda for mamba in the commands below if you prefer.)

Below we provide instructions both for mamba and for pip.

Source build with mamba

1. Ensure you have mamba installed.

2. Create and activate a new environment:

mamba create --name imdclient
mamba activate imdclient

3. (Recommended) Install all dependencies using the provided environment YAML files for a clean and reproducible environment:

mamba env update --name imdclient --file devtools/conda-envs/test_env.yaml
mamba env update --name imdclient --file docs/requirements.yaml

4. Build and install IMDClient in editable mode:

pip install -e .

5. (Optional) Update dependencies:

mamba update --all

6. Deactivate the environment when finished:

mamba deactivate

Source build with pip

1. (Optional) Create and activate a virtual environment:

python -m venv venv
source venv/bin/activate

2. Install IMDClient from source:

pip install .

3. (Optional) For development (tests and docs):

pip install ".[test,doc]"

Copyright

The IMDClient source code is hosted at https://github.com/becksteinlab/imdclient and is available under the MIT license (see the file LICENSE).

Copyright (c) 2024-2025, imdclient AUTHORS

Acknowledgements

Project based on the MDAnalysis Cookiecutter version 0.1.

If you use IMDClient in your research, please cite IMDClient in your publications.