Metadata-Version: 2.1
Name: autosolvex
Version: 0.3.0
Summary: A GUI for electron diffraction structure solution and refinement.
Home-page: https://gitlab.com/sofiia.butonova/autosolvex/
License: BSD-3-Clause
Keywords: electron-diffraction,structure determination,structure solution,structure refinement,electron-crystallography,SHELX,microED,3DED,SCXRD,data-analysis,automation,crystallography
Author: Sofiia Butonova
Author-email: sofiia.butonova@su.se
Requires-Python: >=3.10,<4.0
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows :: Windows 10
Classifier: Operating System :: Microsoft :: Windows :: Windows 11
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Dist: PySide6 (>=6.2,<7.0)
Requires-Dist: PyYAML (>=6.0,<7.0)
Requires-Dist: matplotlib (>=3.3.4,<4.0)
Requires-Dist: networkx (>=2.8,<4.0)
Requires-Dist: numpy (>=1.19.5)
Requires-Dist: openpyxl (>=3.0,<4.0)
Requires-Dist: pandas (>=1.1.5)
Requires-Dist: plotly (>=5.0.0)
Requires-Dist: rdkit
Requires-Dist: spglib (>=1.9.0)
Project-URL: Bug Reports, https://gitlab.com/sofiia.butonova/autosolvex/issues
Project-URL: Documentation, https://gitlab.com/sofiia.butonova/autosolvex/docs
Project-URL: Repository, https://gitlab.com/sofiia.butonova/autosolvex/
Description-Content-Type: text/markdown

# AutoSolveX

**AutoSolveX: Automated structure solution and refinement for small molecules** is a SHELX-based GUI.

**Key Features**
- **User-Friendly Interface**: Simplifies structure solution and refinement for small molecules using SHELX.
- **Batch Processing**: Handles large numbers of datasets with automated workflows.
- **Versatility**: Supports SCXRD and 3D ED data.

---

## Installation

### Requirements

- **Operating Systems**: macOS, Windows or Linux.
- **Software Dependencies**:
    - Python 3.8+ with libraries specified in `pyproject.toml`.
    - [SHELX](https://shelx.uni-goettingen.de/download.php)
and [Olex2](https://www.olexsys.org/olex2/docs/getting-started/installing-olex2/).

### Steps

#### Install from TestPyPI
AutoSolveX version `0.3.0` is currently available through TestPyPI:

```bash
pip install -i https://test.pypi.org/simple/ autosolvex==0.3.0
```

#### Will be available later
1. Install via pip:
   ```bash
   pip install autosolvex
   ```
   For older versions, use:
   ```bash
   pip install autosolvex-[version_name].zip
   ```
2. Manual installation:
   Follow the steps in the [Tutorial for AutoSolveX](doc/AutoSolveX_Tutorial.pdf).
---

## Usage

### Command-line Usage

- **Launch the GUI**:
   ```bash
   autosolvex
   ```
  > *Note*: The first launch may take slightly longer as dependencies initialize.
  

### GUI pages

AutoSolveX is organized into multiple working pages:

- **Solution and Refinement**: Automate structure solution and refinement.
- **Guest Refinement**: Automate guest refinement.
---

## Documentation

Detailed guides and examples can be found in:

- [Tutorial for AutoSolveX](doc/AutoSolveX_Tutorial.pdf)

---

## Authors and Acknowledgments

Developed by Sofiia Butonova and Yinlin Chen with contributions from Xiaodong Zou at Stockholm
University. Special thanks to the [SHELX](https://shelx.uni-goettingen.de/download.php/) 
and [Olex2](https://www.olexsys.org/olex2/) teams for their support and resources.

---

## License

The software is licensed under the BSD 3-Clause License.

