%global _empty_manifest_terminate_build 0 Name: python-clease Version: 1.0.6 Release: 1 Summary: CLuster Expansion in Atomistic Simulation Environment License: MPL-2.0 URL: https://gitlab.com/computationalmaterials/clease/ Source0: https://mirrors.aliyun.com/pypi/web/packages/12/4c/97f526c10f302580d117c83fcebe6bb008f87cf4d52f642937bf2341589a/clease-1.0.6.tar.gz BuildArch: noarch %description # CLEASE [![coverage](https://gitlab.com/computationalmaterials/clease/badges/master/coverage.svg)](https://gitlab.com/computationalmaterials/clease/) [![PyPI version](https://badge.fury.io/py/clease.svg)](https://badge.fury.io/py/clease) [![Conda](https://img.shields.io/conda/vn/conda-forge/clease)](https://anaconda.org/conda-forge/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). 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 ``` %package -n python3-clease Summary: CLuster Expansion in Atomistic Simulation Environment Provides: python-clease BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip %description -n python3-clease # CLEASE [![coverage](https://gitlab.com/computationalmaterials/clease/badges/master/coverage.svg)](https://gitlab.com/computationalmaterials/clease/) [![PyPI version](https://badge.fury.io/py/clease.svg)](https://badge.fury.io/py/clease) [![Conda](https://img.shields.io/conda/vn/conda-forge/clease)](https://anaconda.org/conda-forge/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). 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 ``` %package help Summary: Development documents and examples for clease Provides: python3-clease-doc %description help # CLEASE [![coverage](https://gitlab.com/computationalmaterials/clease/badges/master/coverage.svg)](https://gitlab.com/computationalmaterials/clease/) [![PyPI version](https://badge.fury.io/py/clease.svg)](https://badge.fury.io/py/clease) [![Conda](https://img.shields.io/conda/vn/conda-forge/clease)](https://anaconda.org/conda-forge/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). 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 ``` %prep %autosetup -n clease-1.0.6 %build %py3_build %install %py3_install install -d -m755 %{buildroot}/%{_pkgdocdir} if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi pushd %{buildroot} if [ -d usr/lib ]; then find usr/lib -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi if [ -d usr/lib64 ]; then find usr/lib64 -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi if [ -d usr/bin ]; then find usr/bin -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi if [ -d usr/sbin ]; then find usr/sbin -type f -printf "\"/%h/%f\"\n" >> filelist.lst fi touch doclist.lst if [ -d usr/share/man ]; then find usr/share/man -type f -printf "\"/%h/%f.gz\"\n" >> doclist.lst fi popd mv %{buildroot}/filelist.lst . mv %{buildroot}/doclist.lst . %files -n python3-clease -f filelist.lst %dir %{python3_sitelib}/* %files help -f doclist.lst %{_docdir}/* %changelog * Thu Jun 08 2023 Python_Bot - 1.0.6-1 - Package Spec generated