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diff --git a/python-pytzer.spec b/python-pytzer.spec new file mode 100644 index 0000000..981b72b --- /dev/null +++ b/python-pytzer.spec @@ -0,0 +1,273 @@ +%global _empty_manifest_terminate_build 0 +Name: python-Pytzer +Version: 0.5.2 +Release: 1 +Summary: Pitzer model for chemical activities in aqueous solutions +License: GNU General Public License v3 (GPLv3) +URL: https://github.com/mvdh7/pytzer +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/76/45/920ff23fd2f51046d8e94092e7ce2d47e8ab36394b4c83bba1b532083625/Pytzer-0.5.2.tar.gz +BuildArch: noarch + +Requires: python3-numpy +Requires: python3-scipy +Requires: python3-pandas +Requires: python3-jax +Requires: python3-jaxlib +Requires: python3-pint + +%description +# Pytzer + + +[](https://github.com/mvdh7/pytzer/blob/master/.misc/coverage.txt) +[](https://pypi.org/project/pytzer/) +[](https://doi.org/10.5281/zenodo.2637914) +[](https://pytzer.readthedocs.io/en/latest/) +[](https://www.gnu.org/licenses/gpl-3.0) +[](https://github.com/psf/black) + +Pytzer is a Python implementation of the Pitzer model for chemical activities in aqueous solutions [[P91](https://pytzer.readthedocs.io/en/jax/refs/#p)] plus solvers to determine the equilibrium state of the system. + +**Pytzer is in beta! Use at your own peril.** + +- [Pytzer](#pytzer) + - [Installation](#installation) + - [For general use](#for-general-use) + - [For development](#for-development) + - [Documentation](#documentation) + - [Citation](#citation) + +## Installation + +Due to its dependency on [JAX](https://github.com/google/jax), Pytzer can only be installed on Unix systems, although it does work on Windows via [WSL](https://docs.microsoft.com/en-us/windows/wsl/). + +### For general use + +Install with pip: + + pip install pytzer + +Note that you should also install the dependencies (especially NumPy) using pip, not conda, for best performance. This happens automatically with the above command if the dependencies are not already installed. + +Once installed, you will need to set the environment variable `JAX_ENABLE_X64=True`. For example, using conda: + + conda env config vars set JAX_ENABLE_X64=True + +### For development + +Use the [environment.yml](https://github.com/mvdh7/pytzer/blob/master/environment.yml) file to create a new environment with Conda: + + conda env create -f environment.yml + +Then, fork and/or clone this repo to somewhere that your Python can see it. + +## Documentation + +A work in progress at [pytzer.readthedocs.io](https://pytzer.readthedocs.io/en/latest/). + +## Citation + +Pytzer is maintained by [Dr Matthew P. Humphreys](https://humphreys.science) at the [NIOZ Royal Netherlands Institute for Sea Research](https://www.nioz.nl/en) (Texel, the Netherlands). + +For now, the appropriate citation is: + +> Humphreys, Matthew P. and Schiller, Abigail J. (2021). Pytzer: the Pitzer model for chemical activities and equilibria in aqueous solutions in Python (beta). *Zenodo.* [doi:10.5281/zenodo.2637914](https://doi.org/10.5281/zenodo.2637914). + +Please report which version of Pytzer you are using. You can find this in Python with: + +```python +import pytzer as pz +pz.hello() +``` + + + + +%package -n python3-Pytzer +Summary: Pitzer model for chemical activities in aqueous solutions +Provides: python-Pytzer +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-Pytzer +# Pytzer + + +[](https://github.com/mvdh7/pytzer/blob/master/.misc/coverage.txt) +[](https://pypi.org/project/pytzer/) +[](https://doi.org/10.5281/zenodo.2637914) +[](https://pytzer.readthedocs.io/en/latest/) +[](https://www.gnu.org/licenses/gpl-3.0) +[](https://github.com/psf/black) + +Pytzer is a Python implementation of the Pitzer model for chemical activities in aqueous solutions [[P91](https://pytzer.readthedocs.io/en/jax/refs/#p)] plus solvers to determine the equilibrium state of the system. + +**Pytzer is in beta! Use at your own peril.** + +- [Pytzer](#pytzer) + - [Installation](#installation) + - [For general use](#for-general-use) + - [For development](#for-development) + - [Documentation](#documentation) + - [Citation](#citation) + +## Installation + +Due to its dependency on [JAX](https://github.com/google/jax), Pytzer can only be installed on Unix systems, although it does work on Windows via [WSL](https://docs.microsoft.com/en-us/windows/wsl/). + +### For general use + +Install with pip: + + pip install pytzer + +Note that you should also install the dependencies (especially NumPy) using pip, not conda, for best performance. This happens automatically with the above command if the dependencies are not already installed. + +Once installed, you will need to set the environment variable `JAX_ENABLE_X64=True`. For example, using conda: + + conda env config vars set JAX_ENABLE_X64=True + +### For development + +Use the [environment.yml](https://github.com/mvdh7/pytzer/blob/master/environment.yml) file to create a new environment with Conda: + + conda env create -f environment.yml + +Then, fork and/or clone this repo to somewhere that your Python can see it. + +## Documentation + +A work in progress at [pytzer.readthedocs.io](https://pytzer.readthedocs.io/en/latest/). + +## Citation + +Pytzer is maintained by [Dr Matthew P. Humphreys](https://humphreys.science) at the [NIOZ Royal Netherlands Institute for Sea Research](https://www.nioz.nl/en) (Texel, the Netherlands). + +For now, the appropriate citation is: + +> Humphreys, Matthew P. and Schiller, Abigail J. (2021). Pytzer: the Pitzer model for chemical activities and equilibria in aqueous solutions in Python (beta). *Zenodo.* [doi:10.5281/zenodo.2637914](https://doi.org/10.5281/zenodo.2637914). + +Please report which version of Pytzer you are using. You can find this in Python with: + +```python +import pytzer as pz +pz.hello() +``` + + + + +%package help +Summary: Development documents and examples for Pytzer +Provides: python3-Pytzer-doc +%description help +# Pytzer + + +[](https://github.com/mvdh7/pytzer/blob/master/.misc/coverage.txt) +[](https://pypi.org/project/pytzer/) +[](https://doi.org/10.5281/zenodo.2637914) +[](https://pytzer.readthedocs.io/en/latest/) +[](https://www.gnu.org/licenses/gpl-3.0) +[](https://github.com/psf/black) + +Pytzer is a Python implementation of the Pitzer model for chemical activities in aqueous solutions [[P91](https://pytzer.readthedocs.io/en/jax/refs/#p)] plus solvers to determine the equilibrium state of the system. + +**Pytzer is in beta! Use at your own peril.** + +- [Pytzer](#pytzer) + - [Installation](#installation) + - [For general use](#for-general-use) + - [For development](#for-development) + - [Documentation](#documentation) + - [Citation](#citation) + +## Installation + +Due to its dependency on [JAX](https://github.com/google/jax), Pytzer can only be installed on Unix systems, although it does work on Windows via [WSL](https://docs.microsoft.com/en-us/windows/wsl/). + +### For general use + +Install with pip: + + pip install pytzer + +Note that you should also install the dependencies (especially NumPy) using pip, not conda, for best performance. This happens automatically with the above command if the dependencies are not already installed. + +Once installed, you will need to set the environment variable `JAX_ENABLE_X64=True`. For example, using conda: + + conda env config vars set JAX_ENABLE_X64=True + +### For development + +Use the [environment.yml](https://github.com/mvdh7/pytzer/blob/master/environment.yml) file to create a new environment with Conda: + + conda env create -f environment.yml + +Then, fork and/or clone this repo to somewhere that your Python can see it. + +## Documentation + +A work in progress at [pytzer.readthedocs.io](https://pytzer.readthedocs.io/en/latest/). + +## Citation + +Pytzer is maintained by [Dr Matthew P. Humphreys](https://humphreys.science) at the [NIOZ Royal Netherlands Institute for Sea Research](https://www.nioz.nl/en) (Texel, the Netherlands). + +For now, the appropriate citation is: + +> Humphreys, Matthew P. and Schiller, Abigail J. (2021). Pytzer: the Pitzer model for chemical activities and equilibria in aqueous solutions in Python (beta). *Zenodo.* [doi:10.5281/zenodo.2637914](https://doi.org/10.5281/zenodo.2637914). + +Please report which version of Pytzer you are using. You can find this in Python with: + +```python +import pytzer as pz +pz.hello() +``` + + + + +%prep +%autosetup -n Pytzer-0.5.2 + +%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-Pytzer -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Mon May 15 2023 Python_Bot <Python_Bot@openeuler.org> - 0.5.2-1 +- Package Spec generated |