Metadata-Version: 2.4
Name: imdclient
Version: 0.2.0b0
Summary: Receiver for IMD v2 and v3 data from simulation engines like Gromacs, LAMMPS, and NAMD
Author-email: Lawson <ljwoods2@asu.edu>
Maintainer-email: Lawson <ljwoods2@asu.edu>, Amruthesh Thirumalaiswamy <athiru12@asu.edu>
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.
        
        THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
        
Project-URL: source, https://github.com/becksteinlab/imdclient
Project-URL: documentation, https://imdclient.readthedocs.io
Keywords: molecular simulations
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: AUTHORS.md
Requires-Dist: numpy
Provides-Extra: test
Requires-Dist: pytest>=6.0; extra == "test"
Requires-Dist: pytest-xdist>=2.5; extra == "test"
Requires-Dist: pytest-cov>=3.0; extra == "test"
Requires-Dist: MDAnalysis; extra == "test"
Requires-Dist: MDAnalysisTests; extra == "test"
Requires-Dist: docker-py; extra == "test"
Provides-Extra: doc
Requires-Dist: sphinx; extra == "doc"
Requires-Dist: mdanalysis-sphinx-theme>=1.0.1; extra == "doc"
Dynamic: license-file

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]

[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
[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

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/imdclient/blob/main/CODE_OF_CONDUCT.md).

### Installation

#### 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](https://mamba.readthedocs.io/en/latest/) as your package manager through [miniforge](https://github.com/conda-forge/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](https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html) 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](https://github.com/becksteinlab/imdclient/blob/main/LICENSE)).

Copyright (c) 2024-2025, imdclient [AUTHORS](https://github.com/Becksteinlab/imdclient/blob/main/AUTHORS.md)


#### Acknowledgements
 
Project based on the 
[MDAnalysis Cookiecutter](https://github.com/MDAnalysis/cookiecutter-mda) version 0.1.

**If you use IMDClient in your research, please cite [IMDClient](https://github.com/Becksteinlab/imdclient) in your publications.**
