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|
%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
|
