Metadata-Version: 2.4
Name: ase-uhal
Version: 0.1.0
Summary: Implementation of 'Universal HyperActive Learning' compatible with the Atomic Simulation Environment (ASE)
Author-email: Thomas Rocke <Thomas.Rocke@warwick.ac.uk>, James Kermode <J.R.Kermode@warwick.ac.uk>
License-Expression: MIT
Project-URL: Source, https://github.com/kermodegroup/ase_uhal
Project-URL: Documentation, https://kermodegroup.github.io/ase_uhal/
Project-URL: Bug Tracker, https://github.com/kermodegroup/ase_uhal/issues
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: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Development Status :: 3 - Alpha
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: numpy
Requires-Dist: scipy
Provides-Extra: mace
Requires-Dist: mace-torch; extra == "mace"
Requires-Dist: torch; extra == "mace"
Requires-Dist: e3nn; extra == "mace"
Provides-Extra: ace
Requires-Dist: juliacall; extra == "ace"
Requires-Dist: juliapkg; extra == "ace"
Provides-Extra: docs
Requires-Dist: Sphinx; extra == "docs"
Requires-Dist: pydata-sphinx-theme; extra == "docs"
Requires-Dist: sphinxcontrib-bibtex>2.6; extra == "docs"
Requires-Dist: nbsphinx; extra == "docs"
Requires-Dist: ipython; extra == "docs"
Requires-Dist: ipykernel; extra == "docs"
Requires-Dist: pypandoc; extra == "docs"
Requires-Dist: sphinx_design; extra == "docs"
Requires-Dist: sphinx-copybutton; extra == "docs"
Requires-Dist: nglview; extra == "docs"
Requires-Dist: ase_uhal[ace,mace]; extra == "docs"
Provides-Extra: test
Requires-Dist: pytest>=6.1.2; extra == "test"
Requires-Dist: pytest_allclose; extra == "test"
Requires-Dist: ase_uhal[ace,mace]; extra == "test"
Dynamic: license-file

ase_uhal
==============================
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Implementation of "Universal HyperActive Learning" compatible with the Atomic Simulation Environment (ASE)

### Documentation
Documentation is available at https://kermodegroup.github.io/ase_uhal/


### Base Installation
Requires:
- Python >= 3.10
- Julia >= 1.11 (for ACE descriptor features)

**_NOTE:_**  This package is intended to always be used in conjunction with additional dependencies, see the next section for more information.

Basic installation can be achieved via pip
```bash
pip install ase-uhal

```

You can also clone the Git repository:
```bash
git clone https://github.com/kermodegroup/ase_uhal.git
cd ase_uhal
pip install .
```

### Extra Dependencies
`ase_uhal` supports interfaces to multiple MLIP architectures. To avoid a very large number of mandatory dependencies, specific requirements for each MLIP model are implemented as optional dependencies to this package. For example, to install the MACE compatibility,
```bash
pip install ase-uhal[mace]
```

#### ACE Installation
ACE installation is more complex, as it requires a connection between Python and Julia, both with the correct modules installed. This is handled by `pyjuliapkg`, and can be achieved via:
```bash
pip install .[ace]
python -c "import ase_uhal; ase_uhal.install_ace_deps()"
```
For more details on this, including customising the Julia installation, see the documentation.

### Copyright

Copyright (c) 2025, Thomas Rocke


#### Acknowledgements
 
Project based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.11.
