diff options
| -rw-r--r-- | .gitignore | 1 | ||||
| -rw-r--r-- | python-minushalf.spec | 106 | ||||
| -rw-r--r-- | sources | 1 |
3 files changed, 108 insertions, 0 deletions
@@ -0,0 +1 @@ +/minushalf-1.7.tar.gz diff --git a/python-minushalf.spec b/python-minushalf.spec new file mode 100644 index 0000000..88db46b --- /dev/null +++ b/python-minushalf.spec @@ -0,0 +1,106 @@ +%global _empty_manifest_terminate_build 0 +Name: python-minushalf +Version: 1.7 +Release: 1 +Summary: CLI to provides Pre processing tools for DFT -1/2 calculations +License: GPL +URL: https://pypi.org/project/minushalf/ +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/6f/72/73c554b5d4e6817c42c4e8ca56048c288735a5b000241999cac375bc978d/minushalf-1.7.tar.gz +BuildArch: noarch + +Requires: python3-pandas +Requires: python3-fortranformat +Requires: python3-Click +Requires: python3-pyfiglet +Requires: python3-loguru +Requires: python3-tabulate +Requires: python3-numpy +Requires: python3-pyyaml +Requires: python3-scipy +Requires: python3-aenum + +%description +DFT-1/2, an alternative way of referring to the LDA -1/2 and GGA -1/2 techniques , +is a method that method for approximate self-energy corrections within the framework of conventional Kohn-Sham DFT +which can be used not only with the local density approximation (LDA), but also with the generalized gradient approximation (GGA). +The method aims to predict energy gaps results with the same precision as the quasiparticle correction algorithm, considered +the state of the art for calculating energy gap of semiconductors. In addition, the computational effort of the method +is equivalent to the standard DFT approach and and is three orders of magnitude lower than the aforementioned GW method, which allows the technique to be applied to complex systems. +Fig 1. Comparison of calculated band gaps with experiment. The red square are the SCF LDA-1/2 (standard LDA-1/2). +The crosses are standard LDA. The small gap semiconductors are metals (negative gaps), when calculated with LDA. +LDA-1/2 corrects the situation. The band structure calculations were made with the codes VASP and WIEN2k. + +%package -n python3-minushalf +Summary: CLI to provides Pre processing tools for DFT -1/2 calculations +Provides: python-minushalf +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-minushalf +DFT-1/2, an alternative way of referring to the LDA -1/2 and GGA -1/2 techniques , +is a method that method for approximate self-energy corrections within the framework of conventional Kohn-Sham DFT +which can be used not only with the local density approximation (LDA), but also with the generalized gradient approximation (GGA). +The method aims to predict energy gaps results with the same precision as the quasiparticle correction algorithm, considered +the state of the art for calculating energy gap of semiconductors. In addition, the computational effort of the method +is equivalent to the standard DFT approach and and is three orders of magnitude lower than the aforementioned GW method, which allows the technique to be applied to complex systems. +Fig 1. Comparison of calculated band gaps with experiment. The red square are the SCF LDA-1/2 (standard LDA-1/2). +The crosses are standard LDA. The small gap semiconductors are metals (negative gaps), when calculated with LDA. +LDA-1/2 corrects the situation. The band structure calculations were made with the codes VASP and WIEN2k. + +%package help +Summary: Development documents and examples for minushalf +Provides: python3-minushalf-doc +%description help +DFT-1/2, an alternative way of referring to the LDA -1/2 and GGA -1/2 techniques , +is a method that method for approximate self-energy corrections within the framework of conventional Kohn-Sham DFT +which can be used not only with the local density approximation (LDA), but also with the generalized gradient approximation (GGA). +The method aims to predict energy gaps results with the same precision as the quasiparticle correction algorithm, considered +the state of the art for calculating energy gap of semiconductors. In addition, the computational effort of the method +is equivalent to the standard DFT approach and and is three orders of magnitude lower than the aforementioned GW method, which allows the technique to be applied to complex systems. +Fig 1. Comparison of calculated band gaps with experiment. The red square are the SCF LDA-1/2 (standard LDA-1/2). +The crosses are standard LDA. The small gap semiconductors are metals (negative gaps), when calculated with LDA. +LDA-1/2 corrects the situation. The band structure calculations were made with the codes VASP and WIEN2k. + +%prep +%autosetup -n minushalf-1.7 + +%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-minushalf -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Wed May 17 2023 Python_Bot <Python_Bot@openeuler.org> - 1.7-1 +- Package Spec generated @@ -0,0 +1 @@ +64eefe92dbf2c5144c209a23dab639d6 minushalf-1.7.tar.gz |