# 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
{
"_id": null,
"home_page": "https://gitlab.com/computationalmaterials/clease/",
"name": "clease",
"maintainer": null,
"docs_url": null,
"requires_python": ">=3.7",
"maintainer_email": null,
"keywords": "Cluster Expansion, Monte Carlo, Computational materials, Materials research",
"author": "J. H. Chang, D. Kleiven, A. S. Tygesen",
"author_email": "jchang@dtu.dk, david.kleiven@ntnu.no, alexty@dtu.dk",
"download_url": "https://files.pythonhosted.org/packages/79/cd/ff476c7d0056a0883aa182d31ec1aeb7d36b935ca5aa30e5435cb2476423/clease-1.1.0.tar.gz",
"platform": null,
"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",
"bugtrack_url": null,
"license": "MPL-2.0",
"summary": "CLuster Expansion in Atomistic Simulation Environment",
"version": "1.1.0",
"project_urls": {
"Documentation": "https://clease.readthedocs.io/",
"Homepage": "https://gitlab.com/computationalmaterials/clease/",
"Source": "https://gitlab.com/computationalmaterials/clease/"
},
"split_keywords": [
"cluster expansion",
" monte carlo",
" computational materials",
" materials research"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "79cdff476c7d0056a0883aa182d31ec1aeb7d36b935ca5aa30e5435cb2476423",
"md5": "116e0d49de36054ab7bccd788fed7e0f",
"sha256": "1597be5b1918d1f440181b86f84e7d041d529541f9dac0eea61b1ed3905369f9"
},
"downloads": -1,
"filename": "clease-1.1.0.tar.gz",
"has_sig": false,
"md5_digest": "116e0d49de36054ab7bccd788fed7e0f",
"packagetype": "sdist",
"python_version": "source",
"requires_python": ">=3.7",
"size": 550686,
"upload_time": "2024-06-29T08:17:56",
"upload_time_iso_8601": "2024-06-29T08:17:56.159126Z",
"url": "https://files.pythonhosted.org/packages/79/cd/ff476c7d0056a0883aa182d31ec1aeb7d36b935ca5aa30e5435cb2476423/clease-1.1.0.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2024-06-29 08:17:56",
"github": false,
"gitlab": true,
"bitbucket": false,
"codeberg": false,
"gitlab_user": "computationalmaterials",
"gitlab_project": "clease",
"lcname": "clease"
}
JSON