%global _empty_manifest_terminate_build 0 Name: python-TB2J Version: 0.7.6.1 Release: 1 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method License: BSD-2-clause URL: https://pypi.org/project/TB2J/ Source0: https://mirrors.nju.edu.cn/pypi/web/packages/5b/22/ced169fdd3576ff9eece01647db12b30982197b770bcc43ca8acb2f00957/TB2J-0.7.6.1.tar.gz BuildArch: noarch Requires: python3-ase Requires: python3-matplotlib Requires: python3-numpy Requires: python3-packaging Requires: python3-pathos Requires: python3-scipy Requires: python3-tqdm %description TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. %package -n python3-TB2J Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method Provides: python-TB2J BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip %description -n python3-TB2J TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. %package help Summary: Development documents and examples for TB2J Provides: python3-TB2J-doc %description help TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. %prep %autosetup -n TB2J-0.7.6.1 %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-TB2J -f filelist.lst %dir %{python3_sitelib}/* %files help -f doclist.lst %{_docdir}/* %changelog * Tue May 30 2023 Python_Bot - 0.7.6.1-1 - Package Spec generated