semvec/pypi-packages huggingface dataset:
lpath 1.0.7
A user-friendly, Python tool for clustering pathways from molecular dynamics simulations.
License: MIT
Requires Python: >=3.8

![lpath_logo.png](https://raw.githubusercontent.com/chonglab-pitt/LPATH/main/logo/lpath_logo.png)

Linguistics Pathway Analysis of Trajectories using Hierarchical clustering
==============================
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A user-friendly, Python tool for clustering pathways from molecular dynamics and weighted ensemble simulations.


## Copyright

This software is distributed with the MIT License.

Copyright © 2023, Anthony Bogetti, Jeremy Leung, Lillian Chong


## Quickstart Guide

Users may install this program via [PyPI](https://pypi.org/project/lpath/) (recommended) or 
from [GitHub Source](https://github.com/chonglab-pitt/lpath). By default, LPATH is installed with the bare minimum to 
run analysis on classic MD simulations. Users who intend to analyze WESTPA simulations should install WESTPA 
in the same environment.

1. Install from [PyPI](https://pypi.org/project/lpath/):
    ```python -m  pip install lpath```
2. Install from [GitHub Source](https://github.com/chonglab-pitt/lpath):
    1. Clone the git repository:  ```git clone https://github.com:chonglab-pitt/lpath```
    2. Move into the folder: ```cd lpath```
    3. Install the program in editable mode: ```python -m pip install -e .```
3. There are a variety of optional dependencies you may install. These work with either installation options listed above.
    1. Install with `WESTPA`: ```python -m pip install lpath[westpa]```
    2. Install with terminal user interface (TUI): ```python -m pip install lpath[tui]```
    3. Developers can install with [dev] (all dependencies) or [test] (minimal dependencies to run tests): ```python -m pip install lpath[dev]```
    4. Options may be combined: ```python -m pip install lpath[westpa,tui]```


### Acknowledgements
 
Project based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.1.
loadcfg 0.1.1
A configuration helper library for JSON and YAML config files with dot-access.
License: MIT
Requires Python: >=3.6

# loadcfg

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**loadcfg** is a lightweight Python library that makes it easy to load configuration files in JSON and YAML formats with convenient dot-access to configuration values.

- **Install with:** `pip install loadcfg`
- **License:** MIT License
- **Maintained by:** Daniel Korkin (<daniel.d.korkin@gmail.com>)
- **Library Purpose:** Easily load and validate configuration files (JSON and YAML)
- **Documentation:** [loadcfg.readthedocs.io](https://loadcfg.readthedocs.io)
- **Code Coverage:** [Codecov Dashboard](https://app.codecov.io/gh/danielkorkin/loadcfg/)
- **GitHub Repository:** [github.com/danielkorkin/loadcfg](https://github.com/danielkorkin/loadcfg)
- **PyPI:** [pypi.org/project/loadcfg](https://pypi.org/project/loadcfg)

## Example Usage

```python
from loadcfg import LoadJson, LoadYaml, Template, ConfigValidationError

# --- Loading a configuration file ---
config = LoadJson("config.json")
print(config.name)          # Access via attribute notation.
print(config.info.age)

# --- Defining a configuration template ---
class ProgramConfig(Template):
    name: str
    age: int
    # You can also define nested templates:
    # details: OtherTemplate

# Validate a loaded configuration
try:
    ProgramConfig.validate(config)
except ConfigValidationError as err:
    print("Configuration error:", err)

# Alternatively, validate directly from the config instance:
config.validate(ProgramConfig)

# --- Generating an example configuration ---
example_json = ProgramConfig.generate(fmt="json")
print(example_json)

example_yaml = ProgramConfig.generate(fmt="yaml")
print(example_yaml)
```

## Testing

This library uses [pytest](https://docs.pytest.org) for testing. To run tests locally, use:

```bash
pytest
```

## Contributing

Contributions are encouraged and appreciated! Feel free to submit issues and pull requests on [GitHub](https://github.com/danielkorkin/loadcfg).

## License

This project is licensed under the [MIT License](LICENSE).

## Contact

Maintained by Daniel Korkin (<daniel.d.korkin@gmail.com>)