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diff --git a/python-alignn.spec b/python-alignn.spec new file mode 100644 index 0000000..4396ade --- /dev/null +++ b/python-alignn.spec @@ -0,0 +1,178 @@ +%global _empty_manifest_terminate_build 0 +Name: python-alignn +Version: 2023.5.3 +Release: 1 +Summary: alignn +License: MIT License +URL: https://github.com/usnistgov/alignn +Source0: https://mirrors.nju.edu.cn/pypi/web/packages/bc/07/095cd9c837993e77791fd1e0ded1fc7838305c1ad1b6c986d8440f578d92/alignn-2023.5.3.tar.gz +BuildArch: noarch + +Requires: python3-numpy +Requires: python3-scipy +Requires: python3-jarvis-tools +Requires: python3-torch +Requires: python3-dgl +Requires: python3-scikit-learn +Requires: python3-matplotlib +Requires: python3-tqdm +Requires: python3-pandas +Requires: python3-pytorch-ignite +Requires: python3-pydantic +Requires: python3-flake8 +Requires: python3-pycodestyle +Requires: python3-pydocstyle +Requires: python3-pyparsing +Requires: python3-ase + +%description +First create a conda environment: +Install miniconda environment from https://conda.io/miniconda.html +Based on your system requirements, you'll get a file something like 'Miniconda3-latest-XYZ'. +Now, +``` +bash Miniconda3-latest-Linux-x86_64.sh (for linux) +bash Miniconda3-latest-MacOSX-x86_64.sh (for Mac) +``` +Download 32/64 bit python 3.8 miniconda exe and install (for windows) +Now, let's make a conda environment, say "version", choose other name as you like:: +``` +conda create --name version python=3.8 +source activate version +``` +#### Method 1 (using setup.py): +Now, let's install the package: +``` +git clone https://github.com/usnistgov/alignn.git +cd alignn +python setup.py develop +``` +For using GPUs/CUDA, install dgl-cu101 or dgl-cu111 based on the CUDA version available on your system, e.g. +``` +pip install dgl-cu111 +``` +#### Method 2 (using pypi): +As an alternate method, ALIGNN can also be installed using `pip` command as follows: +``` +pip install alignn dgl-cu111 +``` +<a name="example"></a> + +%package -n python3-alignn +Summary: alignn +Provides: python-alignn +BuildRequires: python3-devel +BuildRequires: python3-setuptools +BuildRequires: python3-pip +%description -n python3-alignn +First create a conda environment: +Install miniconda environment from https://conda.io/miniconda.html +Based on your system requirements, you'll get a file something like 'Miniconda3-latest-XYZ'. +Now, +``` +bash Miniconda3-latest-Linux-x86_64.sh (for linux) +bash Miniconda3-latest-MacOSX-x86_64.sh (for Mac) +``` +Download 32/64 bit python 3.8 miniconda exe and install (for windows) +Now, let's make a conda environment, say "version", choose other name as you like:: +``` +conda create --name version python=3.8 +source activate version +``` +#### Method 1 (using setup.py): +Now, let's install the package: +``` +git clone https://github.com/usnistgov/alignn.git +cd alignn +python setup.py develop +``` +For using GPUs/CUDA, install dgl-cu101 or dgl-cu111 based on the CUDA version available on your system, e.g. +``` +pip install dgl-cu111 +``` +#### Method 2 (using pypi): +As an alternate method, ALIGNN can also be installed using `pip` command as follows: +``` +pip install alignn dgl-cu111 +``` +<a name="example"></a> + +%package help +Summary: Development documents and examples for alignn +Provides: python3-alignn-doc +%description help +First create a conda environment: +Install miniconda environment from https://conda.io/miniconda.html +Based on your system requirements, you'll get a file something like 'Miniconda3-latest-XYZ'. +Now, +``` +bash Miniconda3-latest-Linux-x86_64.sh (for linux) +bash Miniconda3-latest-MacOSX-x86_64.sh (for Mac) +``` +Download 32/64 bit python 3.8 miniconda exe and install (for windows) +Now, let's make a conda environment, say "version", choose other name as you like:: +``` +conda create --name version python=3.8 +source activate version +``` +#### Method 1 (using setup.py): +Now, let's install the package: +``` +git clone https://github.com/usnistgov/alignn.git +cd alignn +python setup.py develop +``` +For using GPUs/CUDA, install dgl-cu101 or dgl-cu111 based on the CUDA version available on your system, e.g. +``` +pip install dgl-cu111 +``` +#### Method 2 (using pypi): +As an alternate method, ALIGNN can also be installed using `pip` command as follows: +``` +pip install alignn dgl-cu111 +``` +<a name="example"></a> + +%prep +%autosetup -n alignn-2023.5.3 + +%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-alignn -f filelist.lst +%dir %{python3_sitelib}/* + +%files help -f doclist.lst +%{_docdir}/* + +%changelog +* Thu May 18 2023 Python_Bot <Python_Bot@openeuler.org> - 2023.5.3-1 +- Package Spec generated |