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@@ -0,0 +1 @@ +/clease-1.0.6.tar.gz diff --git a/python-clease.spec b/python-clease.spec new file mode 100644 index 0000000..a561a00 --- /dev/null +++ b/python-clease.spec @@ -0,0 +1,333 @@ +%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.nju.edu.cn/pypi/web/packages/12/4c/97f526c10f302580d117c83fcebe6bb008f87cf4d52f642937bf2341589a/clease-1.0.6.tar.gz +BuildArch: noarch + + +%description +# 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 +``` + + +%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 + +[](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 +``` + + +%package help +Summary: Development documents and examples for clease +Provides: python3-clease-doc +%description help +# 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 +``` + + +%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 +* Wed May 17 2023 Python_Bot <Python_Bot@openeuler.org> - 1.0.6-1 +- Package Spec generated @@ -0,0 +1 @@ +74af72e20ffb6a80b5dfb7ea9f86a20a clease-1.0.6.tar.gz |