https://github.com/becksteinlab/imdclient
Streaming analysis from running MD simulations.
Science Score: 36.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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○Academic publication links
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✓Committers with academic emails
1 of 7 committers (14.3%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (14.3%) to scientific vocabulary
Keywords
Keywords from Contributors
Repository
Streaming analysis from running MD simulations.
Basic Info
- Host: GitHub
- Owner: Becksteinlab
- License: mit
- Language: Python
- Default Branch: main
- Homepage: https://imdclient.readthedocs.io/
- Size: 373 MB
Statistics
- Stars: 7
- Watchers: 3
- Forks: 2
- Open Issues: 17
- Releases: 13
Topics
Metadata Files
README.md
IMDClient
| Latest release | 
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| :----------------- | :------- |
| Status |
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| 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
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
Ensure you have mamba installed.
Create and activate a new environment:
mamba create --name imdclient
mamba activate imdclient
- (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
- Build and install IMDClient in editable mode:
pip install -e .
- (Optional) Update dependencies:
mamba update --all
- Deactivate the environment when finished:
mamba deactivate
Source build with pip
- (Optional) Create and activate a virtual environment:
python -m venv venv
source venv/bin/activate
- Install IMDClient from source:
pip install .
- (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.
Owner
- Name: Becksteinlab
- Login: Becksteinlab
- Kind: organization
- Email: obeckste@asu.edu
- Location: Tempe, AZ
- Website: https://becksteinlab.physics.asu.edu
- Repositories: 56
- Profile: https://github.com/Becksteinlab
Computational Biophysics at Arizona State University
GitHub Events
Total
- Create event: 36
- Release event: 10
- Issues event: 69
- Watch event: 6
- Delete event: 32
- Issue comment event: 159
- Push event: 167
- Pull request review event: 147
- Pull request review comment event: 138
- Pull request event: 64
- Fork event: 2
Last Year
- Create event: 36
- Release event: 10
- Issues event: 69
- Watch event: 6
- Delete event: 32
- Issue comment event: 159
- Push event: 167
- Pull request review event: 147
- Pull request review comment event: 138
- Pull request event: 64
- Fork event: 2
Committers
Last synced: over 1 year ago
Top Committers
| Name | Commits | |
|---|---|---|
| ljwoods2 | l****2@a****u | 65 |
| hcho38 | h****6@g****m | 5 |
| ljwoods2 | 1****2 | 4 |
| ljwoods2 | l****4@g****m | 3 |
| Amruthesh Thirumalaiswamy | a****t | 2 |
| Oliver Beckstein | o****t@g****m | 1 |
| hcho38 | h****6@g****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 51
- Total pull requests: 75
- Average time to close issues: about 1 month
- Average time to close pull requests: 7 days
- Total issue authors: 4
- Total pull request authors: 7
- Average comments per issue: 1.1
- Average comments per pull request: 1.4
- Merged pull requests: 57
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 44
- Pull requests: 75
- Average time to close issues: 23 days
- Average time to close pull requests: 7 days
- Issue authors: 4
- Pull request authors: 7
- Average comments per issue: 1.05
- Average comments per pull request: 1.4
- Merged pull requests: 57
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- ljwoods2 (24)
- orbeckst (23)
- hmacdope (2)
- amruthesht (2)
Pull Request Authors
- ljwoods2 (40)
- amruthesht (13)
- orbeckst (12)
- hcho38 (5)
- hmacdope (3)
- jaclark5 (2)
- Copilot (1)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 1
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Total downloads:
- pypi 414 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 11
- Total maintainers: 3
pypi.org: imdclient
Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD
- Documentation: https://imdclient.readthedocs.io/
- License: mit
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Latest release: 0.2.2
published 7 months ago
Rankings
Maintainers (3)
Dependencies
- MDAnalysis/install-mdanalysis main composite
- MDAnalysis/mdanalysis-compatible-python main composite
- actions/checkout v4 composite
- actions/setup-python v4 composite
- codecov/codecov-action v3 composite
- conda-incubator/setup-miniconda v2 composite
- MDAnalysis >=2.7.0
- actions/checkout v4 composite
- actions/download-artifact v4 composite
- actions/setup-python v5 composite
- actions/upload-artifact v4 composite
- pypa/gh-action-pypi-publish v1.9.0 composite