Metadata-Version: 2.1
Name: clease
Version: 0.10.5
Summary: CLuster Expansion in Atomistic Simulation Environment
Home-page: https://gitlab.com/computationalmaterials/clease
Author: ['J. H. Chang', 'D. Kleiven', 'A. S. Tygesen']
Author-email: jchang@dtu.dk, david.kleiven@ntnu.no, alexty@dtu.dk
License: MPL-2.0
Download-URL: https://gitlab.com/computationalmaterials/clease/-/archive/v0.10.5/clease-v0.10.5.zip
Project-URL: Documentation, https://clease.readthedocs.org/
Project-URL: Source, https://gitlab.com/computationalmaterials/clease/
Keywords: Cluster Expansion,Monte Carlo,Computational materials,Materials research
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Description-Content-Type: text/markdown
Requires-Dist: ase (>=3.20)
Requires-Dist: matplotlib
Requires-Dist: spglib
Requires-Dist: scikit-learn
Requires-Dist: typing-extensions
Requires-Dist: Deprecated
Requires-Dist: click (>=8.0.0)
Provides-Extra: all
Requires-Dist: pre-commit ; extra == 'all'
Requires-Dist: pip ; extra == 'all'
Requires-Dist: sphinx-rtd-theme ; extra == 'all'
Requires-Dist: sphinx ; extra == 'all'
Requires-Dist: pytest ; extra == 'all'
Requires-Dist: cython ; extra == 'all'
Requires-Dist: mock ; extra == 'all'
Requires-Dist: pylint ; extra == 'all'
Requires-Dist: pytest-mock ; extra == 'all'
Requires-Dist: ipython ; extra == 'all'
Requires-Dist: twine ; extra == 'all'
Requires-Dist: yapf ; extra == 'all'
Requires-Dist: prospector ; extra == 'all'
Provides-Extra: dev
Requires-Dist: pip ; extra == 'dev'
Requires-Dist: cython ; extra == 'dev'
Requires-Dist: pre-commit ; extra == 'dev'
Requires-Dist: ipython ; extra == 'dev'
Requires-Dist: twine ; extra == 'dev'
Requires-Dist: yapf ; extra == 'dev'
Requires-Dist: prospector ; extra == 'dev'
Requires-Dist: pylint ; extra == 'dev'
Provides-Extra: doc
Requires-Dist: sphinx ; extra == 'doc'
Requires-Dist: sphinx-rtd-theme ; extra == 'doc'
Provides-Extra: gui
Requires-Dist: kivy (<2,>=1.11) ; extra == 'gui'
Requires-Dist: kivy-garden.graph @ git+https://github.com/kivy-garden/graph.git@master#egg=kivy-garden.graph ; extra == 'gui'
Provides-Extra: test
Requires-Dist: pytest ; extra == 'test'
Requires-Dist: pytest-mock ; extra == 'test'
Requires-Dist: mock ; extra == 'test'

# CLEASE
| Python | GUI | Average | PyPI | Docs |
| ------ | --- | ------- | ---- | ---- |
| ![coverage](https://gitlab.com/computationalmaterials/clease/badges/master/coverage.svg?job=pytests) | ![coverage](https://gitlab.com/computationalmaterials/clease/badges/master/coverage.svg?job=gui_test) | ![coverage](https://gitlab.com/computationalmaterials/clease/badges/master/coverage.svg) | [![PyPI version](https://badge.fury.io/py/clease.svg)](https://badge.fury.io/py/clease) | [![Documentation Status](https://readthedocs.org/projects/clease/badge/?version=latest)](https://clease.readthedocs.io/en/latest/?badge=latest) |

CLuster Expansion in Atomic Simulation Environment (CLEASE) is a package that automates the cumbersome setup and construction procedure of cluster expansion (CE). It provides a comprehensive list of tools for specifying parameters for CE, generating training structures, fitting effective cluster interaction (ECI) values and running Monte Carlo simulations. A detailed description of the package can be found in the [documentation](https://clease.readthedocs.io/) and our [paper](https://doi.org/10.1088/1361-648X/ab1bbc).

# Partners and Support
![image1](doc/source/resources/image1.png)
![image2](doc/source/resources/image2.png)
![image3](doc/source/resources/image3.png)

# Installation
Install the CLEASE code by executing
```
pip install clease
```
If you are a developer you might want to install CLEASE by executing the following command in the root folder of the project
```
pip install -e .
```
In order to run the tests, the testing dependencies should be installed. They can be installed with the extra
`test` option
```
pip install .[test]
```
There is an additional option for development purposes, `dev`, which contains some convenience packages.
All of the extras options can be installed via the `all` option,
i.e.
```
pip install .[all]
```
Note, that if you are using `zsh`, you need to [escape the argument](https://stackoverflow.com/a/30539963), e.g.
```
pip install '.[all]'
```

# Graphical User Interface
CLEASE comes with a handy graphical user interface (GUI) that can be used to setup Cluster Expansion models.
In order to use the GUI you need to install some additional packages
```
pip install kivy
pip install 'https://github.com/kivy-garden/graph/archive/master.zip'
```

There is also a convenience command for doing these two steps when installing CLEASE
```
pip install clease[gui]
```

To launch a GUI simply type
```
clease gui
```
on the command line.

# Troubleshooting

1. If you are running on Mac and get the error

```
fatal error: 'ios' file not found
```

try this before installing

```
export MACOSX_DEPLOYMENT_TARGET=10.14
```



