Metadata-Version: 2.2
Name: cleedpy
Version: 0.1.6
License: MIT License
         
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Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: C
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.10
Requires-Dist: ase
Requires-Dist: click
Requires-Dist: jinja2
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: pydantic
Requires-Dist: pyyaml
Requires-Dist: scipy
Requires-Dist: typer
Provides-Extra: dev
Requires-Dist: bumpver==2023.1129; extra == "dev"
Requires-Dist: pre-commit==4.3.0; extra == "dev"
Requires-Dist: pytest==7.4.4; extra == "dev"
Requires-Dist: pytest-cov==4.1.0; extra == "dev"
Description-Content-Type: text/markdown

# cleedpy

Python port of the CLEED code written by [Georg Held](https://github.com/GeorgHeld).

## Installation

The easiest way to install the package is via pip:

```bash
pip install cleedpy
```

## Usage

The cleedpy package provides a command line interface (CLI) to run LEED calculations.
Those include: `rfactor`, `search` and `leed` sub-programs.
Each program can be called with the `cleedpy-` prefix, e.g. `cleedpy-leed`:

```bash
cleedpy-leed -i input.yml -e experiment.txt -o search.out -p PHASE
```
To learn more about the options of each program, use the `-h` flag:

```bash
cleedpy-leed --help
```

For example runs please see the [examples folder](https://github.com/empa-scientific-it/cleedpy/tree/main/examples).

## Documentation

The documentation is available at the [Wiki page](https://github.com/empa-scientific-it/cleedpy/wiki) of the repository.


## License
MIT
