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@@ -0,0 +1 @@ +/cdftpy-1.0.0.tar.gz diff --git a/python-cdftpy.spec b/python-cdftpy.spec new file mode 100644 index 0000000..511cd6b --- /dev/null +++ b/python-cdftpy.spec @@ -0,0 +1,126 @@ +%global _empty_manifest_terminate_build 0 +Name: python-cdftpy +Version: 1.0.0 +Release: 1 +Summary: Classical density functional theory code +License: GPL +URL: https://pypi.org/project/cdftpy/ +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/e1/84/282a545bd97f7e9251867141fe0adf66e037cd906ae140b0d90c0431b72d/cdftpy-1.0.0.tar.gz +BuildArch: noarch + +Requires: python3-scipy +Requires: python3-numpy +Requires: python3-click +Requires: python3-holoviews +Requires: python3-panel +Requires: python3-prettytable + +%description +### First steps +___ +Running CDFT calculaton from the command line requires an input file. +Simple example of what it may look like for Cl- solvation calculation +is given below: +``` +<solute> +#name sigma(A) eps(kj/mol) charge(e) + Cl 4.83 0.05349244 -1.0 +``` +Once the input file has been prepared, CDFT calculation can be run +using `cdft1d` executable script as shown below +``` +cdft1d <input_file> +``` +In this simple case, RSDFT calculation will be performed using `s2` water model. The output will contain solvation free energy as well as peak +analysis of solvent density around the ion, e.g. + +%package -n python3-cdftpy +Summary: Classical density functional theory code +Provides: python-cdftpy +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-cdftpy +### First steps +___ +Running CDFT calculaton from the command line requires an input file. +Simple example of what it may look like for Cl- solvation calculation +is given below: +``` +<solute> +#name sigma(A) eps(kj/mol) charge(e) + Cl 4.83 0.05349244 -1.0 +``` +Once the input file has been prepared, CDFT calculation can be run +using `cdft1d` executable script as shown below +``` +cdft1d <input_file> +``` +In this simple case, RSDFT calculation will be performed using `s2` water model. The output will contain solvation free energy as well as peak +analysis of solvent density around the ion, e.g. + +%package help +Summary: Development documents and examples for cdftpy +Provides: python3-cdftpy-doc +%description help +### First steps +___ +Running CDFT calculaton from the command line requires an input file. +Simple example of what it may look like for Cl- solvation calculation +is given below: +``` +<solute> +#name sigma(A) eps(kj/mol) charge(e) + Cl 4.83 0.05349244 -1.0 +``` +Once the input file has been prepared, CDFT calculation can be run +using `cdft1d` executable script as shown below +``` +cdft1d <input_file> +``` +In this simple case, RSDFT calculation will be performed using `s2` water model. The output will contain solvation free energy as well as peak +analysis of solvent density around the ion, e.g. + +%prep +%autosetup -n cdftpy-1.0.0 + +%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-cdftpy -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Wed May 10 2023 Python_Bot <Python_Bot@openeuler.org> - 1.0.0-1 +- Package Spec generated @@ -0,0 +1 @@ +9cd50104fc8e2ae0433465d1344a96d3 cdftpy-1.0.0.tar.gz |