%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: ``` #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 ``` 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: ``` #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 ``` 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: ``` #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 ``` 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 - 1.0.0-1 - Package Spec generated