# CLEASE
[](https://gitlab.com/computationalmaterials/clease/)
[](https://badge.fury.io/py/clease)
[](https://anaconda.org/conda-forge/clease)
[](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).
For information on how to contribute to CLEASE, please see the [contributing](CONTRIBUTING.md) file.
# Installation
Install the CLEASE code by executing
```bash
pip install clease
```
Alternative, CLEASE is also available through anaconda on [conda](https://conda.io) via [conda-forge](https://conda-forge.org/).
We recommend installing CLEASE via conda on windows machines in order to simplify compilations, as pip tends to have
a hard time compiling the C++ code. Install into your conda environment:
```sh
conda install -c conda-forge clease
```
## Graphical User Interface
Clease has a stand-alone jupyter notebook GUI, which is capable of performing most
of the standard CE routines. It can be found [here](https://clease-gui.readthedocs.io).
CLEASE GUI can be installed from PyPI or anaconda using one of the two following commands.
### PyPI
```bash
pip install clease[gui]
```
### Anaconda
```bash
conda install -c conda-forge clease-gui
```
## Development
If you are a developer you might want to install CLEASE by executing the following command in the root folder of the project
```bash
pip install -e .
```
In order to run the tests, the testing dependencies should be installed. They can be installed with the extra
`test` option
```bash
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.
```bash
pip install .[all]
```
Note, that if you are using `zsh`, you need to [escape the argument](https://stackoverflow.com/a/30539963), e.g.
```bash
pip install '.[all]'
```
## Troubleshooting
If you are running on Mac and get the error
```bash
fatal error: 'ios' file not found
```
try this before installing
```bash
export MACOSX_DEPLOYMENT_TARGET=10.14
```
Raw data
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"author": "J. H. Chang, D. Kleiven, A. S. Tygesen",
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"description": "# CLEASE\n\n[](https://gitlab.com/computationalmaterials/clease/)\n[](https://badge.fury.io/py/clease)\n[](https://anaconda.org/conda-forge/clease)\n[](https://clease.readthedocs.io/en/latest/?badge=latest)\n\nCLuster 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).\n\nFor information on how to contribute to CLEASE, please see the [contributing](CONTRIBUTING.md) file.\n\n# Installation\n\nInstall the CLEASE code by executing\n\n```bash\npip install clease\n```\n\nAlternative, CLEASE is also available through anaconda on [conda](https://conda.io) via [conda-forge](https://conda-forge.org/).\nWe recommend installing CLEASE via conda on windows machines in order to simplify compilations, as pip tends to have\na hard time compiling the C++ code. Install into your conda environment:\n\n```sh\nconda install -c conda-forge clease\n```\n## Graphical User Interface\n\nClease has a stand-alone jupyter notebook GUI, which is capable of performing most\nof the standard CE routines. It can be found [here](https://clease-gui.readthedocs.io).\n\nCLEASE GUI can be installed from PyPI or anaconda using one of the two following commands.\n\n### PyPI\n\n```bash\npip install clease[gui]\n```\n\n### Anaconda\n\n```bash\nconda install -c conda-forge clease-gui\n```\n\n## Development\n\nIf you are a developer you might want to install CLEASE by executing the following command in the root folder of the project\n\n```bash\npip install -e .\n```\n\nIn order to run the tests, the testing dependencies should be installed. They can be installed with the extra\n`test` option\n\n```bash\npip install .[test]\n```\n\nThere is an additional option for development purposes, `dev`, which contains some convenience packages.\nAll of the extras options can be installed via the `all` option,\ni.e.\n\n```bash\npip install .[all]\n```\n\nNote, that if you are using `zsh`, you need to [escape the argument](https://stackoverflow.com/a/30539963), e.g.\n\n```bash\npip install '.[all]'\n```\n\n## Troubleshooting\n\nIf you are running on Mac and get the error\n\n```bash\nfatal error: 'ios' file not found\n```\n\ntry this before installing\n\n```bash\nexport MACOSX_DEPLOYMENT_TARGET=10.14\n```\n",
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