| Name | imdclient JSON |
| Version |
0.1.4
JSON |
| download |
| home_page | None |
| Summary | Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD |
| upload_time | 2024-12-13 16:38:17 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | Copyright 2024 Lawson Woods Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. |
| keywords |
molecular
simulations
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
IMDClient
==============================
[//]: # (Badges)
| **Latest release** | [![Last release tag][badge_release]][url_latest_release] ![GitHub commits since latest release (by date) for a branch][badge_commits_since] [![Documentation Status][badge_docs]][url_docs]|
| :----------------- | :------- |
| **Status** | [![GH Actions Status][badge_actions]][url_actions] [![codecov][badge_codecov]][url_codecov] |
| **Community** | [![License: MIT][badge_license]][url_license] [![Powered by MDAnalysis][badge_mda]][url_mda]|
[badge_actions]: https://github.com/becksteinlab/imdclient/actions/workflows/gh-ci.yaml/badge.svg
[badge_codecov]: https://codecov.io/gh/becksteinlab/imdclient/branch/main/graph/badge.svg
[badge_commits_since]: https://img.shields.io/github/commits-since/becksteinlab/imdclient/latest
[badge_docs]: https://readthedocs.org/projects/imdclient/badge/?version=latest
[badge_license]: https://img.shields.io/badge/License-MIT-blue.svg
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[badge_release]: https://img.shields.io/github/release-pre/becksteinlab/imdclient.svg
[url_actions]: https://github.com/becksteinlab/imdclient/actions?query=branch%3Amain+workflow%3Agh-ci
[url_codecov]: https://codecov.io/gh/becksteinlab/imdclient/branch/main
[url_docs]: https://imdclient.readthedocs.io/en/latest/?badge=latest
[url_latest_release]: https://github.com/becksteinlab/imdclient/releases
[url_license]: https://opensource.org/license/mit
[url_mda]: https://www.mdanalysis.org
Receiver for [IMDv3 protocol](https://imdclient.readthedocs.io/en/latest/protocol_v3.html) from simulation engines like Gromacs, LAMMPS, and NAMD.
IMDClient is bound by a [Code of Conduct](https://github.com/becksteinlab/imdreader/blob/main/CODE_OF_CONDUCT.md).
### Installation
IMDClient is available via PyPi and can be installed with pip:
```bash
pip install imdclient
```
To build IMDClient from source,
we highly recommend using virtual environments.
If possible, we strongly recommend that you use
[Anaconda](https://docs.conda.io/en/latest/) as your package manager.
Below we provide instructions both for `conda` and
for `pip`.
#### With conda
Ensure that you have [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html) installed.
Create a virtual environment and activate it:
```
conda create --name imdclient
conda activate imdclient
```
<!-- Install the development and documentation dependencies:
```
conda env update --name imdreader --file devtools/conda-envs/test_env.yaml
conda env update --name imdreader --file docs/requirements.yaml
``` -->
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 MIT license (see the file [LICENSE](https://github.com/becksteinlab/imdclient/blob/main/LICENSE)).
Copyright (c) 2024, Lawson
#### Acknowledgements
Project based on the
[MDAnalysis Cookiecutter](https://github.com/MDAnalysis/cookiecutter-mda) version 0.1.
<!-- Please cite [MDAnalysis](https://github.com/MDAnalysis/mdanalysis#citation) when using IMDReader in published work. -->
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"description": "IMDClient\n==============================\n[//]: # (Badges)\n\n| **Latest release** | [![Last release tag][badge_release]][url_latest_release] ![GitHub commits since latest release (by date) for a branch][badge_commits_since] [![Documentation Status][badge_docs]][url_docs]|\n| :----------------- | :------- |\n| **Status** | [![GH Actions Status][badge_actions]][url_actions] [![codecov][badge_codecov]][url_codecov] |\n| **Community** | [![License: MIT][badge_license]][url_license] [![Powered by MDAnalysis][badge_mda]][url_mda]|\n\n[badge_actions]: https://github.com/becksteinlab/imdclient/actions/workflows/gh-ci.yaml/badge.svg\n[badge_codecov]: https://codecov.io/gh/becksteinlab/imdclient/branch/main/graph/badge.svg\n[badge_commits_since]: https://img.shields.io/github/commits-since/becksteinlab/imdclient/latest\n[badge_docs]: https://readthedocs.org/projects/imdclient/badge/?version=latest\n[badge_license]: https://img.shields.io/badge/License-MIT-blue.svg\n[badge_mda]: 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use\n[Anaconda](https://docs.conda.io/en/latest/) as your package manager.\nBelow we provide instructions both for `conda` and\nfor `pip`.\n\n#### With conda\n\nEnsure that you have [conda](https://docs.conda.io/projects/conda/en/latest/user-guide/install/index.html) installed.\n\nCreate a virtual environment and activate it:\n\n```\nconda create --name imdclient\nconda activate imdclient\n```\n\n<!-- Install the development and documentation dependencies:\n\n```\nconda env update --name imdreader --file devtools/conda-envs/test_env.yaml\nconda env update --name imdreader --file docs/requirements.yaml\n``` -->\n\nBuild this package from source:\n\n```\npip install -e .\n```\n\nIf you want to update your dependencies (which can be risky!), run:\n\n```\nconda update --all\n```\n\nAnd when you are finished, you can exit the virtual environment with:\n\n```\nconda deactivate\n```\n\n#### With pip\n\nTo build the package from source, run:\n\n```\npip install .\n```\n\nIf you want to create 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