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|
%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
* Tue May 30 2023 Python_Bot <Python_Bot@openeuler.org> - 1.0.6-1
- Package Spec generated
|
