%global _empty_manifest_terminate_build 0 Name: python-reacnetgenerator Version: 1.6.8 Release: 1 Summary: ReacNetGenerator: An automatic reaction network generator for reactive molecular dynamics simulation. License: GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. This version of the GNU Lesser General Public License incorporates the terms and conditions of version 3 of the GNU General Public License, supplemented by the additional permissions listed below. 0. Additional Definitions. As used herein, "this License" refers to version 3 of the GNU Lesser General Public License, and the "GNU GPL" refers to version 3 of the GNU General Public License. "The Library" refers to a covered work governed by this License, other than an Application or a Combined Work as defined below. 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URL: https://pypi.org/project/reacnetgenerator/ Source0: https://mirrors.nju.edu.cn/pypi/web/packages/30/12/97ea807fd0296802063a58d5639e101cc78506549b2366ec956b59db67a8/reacnetgenerator-1.6.8.tar.gz Requires: python3-numpy Requires: python3-networkx Requires: python3-matplotlib Requires: python3-hmmlearn Requires: python3-ase Requires: python3-scour Requires: python3-tqdm Requires: python3-coloredlogs Requires: python3-pandas Requires: python3-lz4 Requires: python3-requests Requires: python3-openbabel-wheel Requires: python3-rdkit Requires: python3-packaging Requires: python3-sphinx Requires: python3-pydata-sphinx-theme Requires: python3-numpydoc Requires: python3-sphinx-argparse Requires: python3-myst-nb Requires: python3-sphinx-favicon Requires: python3-nodejs-bin Requires: python3-pyyaml Requires: python3-deepmodeling-sphinx Requires: python3-pygments-lammps Requires: python3-sphinxcontrib-bibtex Requires: python3-pytest-sugar Requires: python3-pytest-cov Requires: python3-cython Requires: python3-pytest-xvfb Requires: python3-codecov Requires: python3-pytest-console-scripts Requires: python3-pytest-mock Requires: python3-pytest-benchmark %description # ReacNetGenerator [![DOI:10.1039/C9CP05091D](https://img.shields.io/badge/DOI-10.1039%2FC9CP05091D-blue)](https://doi.org/10.1039/C9CP05091D) [![Citations](https://citations.njzjz.win/10.1039/C9CP05091D)](https://doi.org/10.1039/C9CP05091D) [![Research Group](https://img.shields.io/website-up-down-green-red/https/computchem.cn.svg?label=Research%20Group)](https://computchem.cn) An automatic reaction network generator for reactive molecular dynamics simulation. ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: [10.1039/C9CP05091D](https://dx.doi.org/10.1039/C9CP05091D) jinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu) ## Features - Processing of MD trajectory containing atomic coordinates or bond orders - Hidden Markov Model (HMM) based noise filtering - Isomers identifying accoarding to SMILES - Generation of reaction network for visualization using force-directed algorithm - Parallel computing ## Guide and Tutorial The latest version requires Python 3.7 or later. You can install ReacNetGenerator with `conda`: ```sh conda install reacnetgenerator -c conda-forge reacnetgenerator -h ``` See [the guide](https://reacnetgenerator.njzjz.win/guide/) to learn how to install and use ReacNetGenerattor. We also provide [a series of tutorials](https://reacnetgenerator.njzjz.win/tutorial/) to help you learn ReacNetGenerator. ## Awards * The First Prize in 2019 (the 11th Session) Shanghai Computer Application Competition for College Students * The First Prize in 2019 (the 12th Session) Chinese Computer Design Competition for College Students ## Acknowledge * National Natural Science Foundation of China (Grants No. 91641116) * National Innovation and Entrepreneurship Training Program for Undergraduate (201910269080) * ECNU Multifunctional Platform for Innovation (No. 001) %package -n python3-reacnetgenerator Summary: ReacNetGenerator: An automatic reaction network generator for reactive molecular dynamics simulation. Provides: python-reacnetgenerator BuildRequires: python3-devel BuildRequires: python3-setuptools BuildRequires: python3-pip BuildRequires: python3-cffi BuildRequires: gcc BuildRequires: gdb %description -n python3-reacnetgenerator # ReacNetGenerator [![DOI:10.1039/C9CP05091D](https://img.shields.io/badge/DOI-10.1039%2FC9CP05091D-blue)](https://doi.org/10.1039/C9CP05091D) [![Citations](https://citations.njzjz.win/10.1039/C9CP05091D)](https://doi.org/10.1039/C9CP05091D) [![Research Group](https://img.shields.io/website-up-down-green-red/https/computchem.cn.svg?label=Research%20Group)](https://computchem.cn) An automatic reaction network generator for reactive molecular dynamics simulation. ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: [10.1039/C9CP05091D](https://dx.doi.org/10.1039/C9CP05091D) jinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu) ## Features - Processing of MD trajectory containing atomic coordinates or bond orders - Hidden Markov Model (HMM) based noise filtering - Isomers identifying accoarding to SMILES - Generation of reaction network for visualization using force-directed algorithm - Parallel computing ## Guide and Tutorial The latest version requires Python 3.7 or later. You can install ReacNetGenerator with `conda`: ```sh conda install reacnetgenerator -c conda-forge reacnetgenerator -h ``` See [the guide](https://reacnetgenerator.njzjz.win/guide/) to learn how to install and use ReacNetGenerattor. We also provide [a series of tutorials](https://reacnetgenerator.njzjz.win/tutorial/) to help you learn ReacNetGenerator. ## Awards * The First Prize in 2019 (the 11th Session) Shanghai Computer Application Competition for College Students * The First Prize in 2019 (the 12th Session) Chinese Computer Design Competition for College Students ## Acknowledge * National Natural Science Foundation of China (Grants No. 91641116) * National Innovation and Entrepreneurship Training Program for Undergraduate (201910269080) * ECNU Multifunctional Platform for Innovation (No. 001) %package help Summary: Development documents and examples for reacnetgenerator Provides: python3-reacnetgenerator-doc %description help # ReacNetGenerator [![DOI:10.1039/C9CP05091D](https://img.shields.io/badge/DOI-10.1039%2FC9CP05091D-blue)](https://doi.org/10.1039/C9CP05091D) [![Citations](https://citations.njzjz.win/10.1039/C9CP05091D)](https://doi.org/10.1039/C9CP05091D) [![Research Group](https://img.shields.io/website-up-down-green-red/https/computchem.cn.svg?label=Research%20Group)](https://computchem.cn) An automatic reaction network generator for reactive molecular dynamics simulation. ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: [10.1039/C9CP05091D](https://dx.doi.org/10.1039/C9CP05091D) jinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu) ## Features - Processing of MD trajectory containing atomic coordinates or bond orders - Hidden Markov Model (HMM) based noise filtering - Isomers identifying accoarding to SMILES - Generation of reaction network for visualization using force-directed algorithm - Parallel computing ## Guide and Tutorial The latest version requires Python 3.7 or later. You can install ReacNetGenerator with `conda`: ```sh conda install reacnetgenerator -c conda-forge reacnetgenerator -h ``` See [the guide](https://reacnetgenerator.njzjz.win/guide/) to learn how to install and use ReacNetGenerattor. We also provide [a series of tutorials](https://reacnetgenerator.njzjz.win/tutorial/) to help you learn ReacNetGenerator. ## Awards * The First Prize in 2019 (the 11th Session) Shanghai Computer Application Competition for College Students * The First Prize in 2019 (the 12th Session) Chinese Computer Design Competition for College Students ## Acknowledge * National Natural Science Foundation of China (Grants No. 91641116) * National Innovation and Entrepreneurship Training Program for Undergraduate (201910269080) * ECNU Multifunctional Platform for Innovation (No. 001) %prep %autosetup -n reacnetgenerator-1.6.8 %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-reacnetgenerator -f filelist.lst %dir %{python3_sitearch}/* %files help -f doclist.lst %{_docdir}/* %changelog * Fri May 05 2023 Python_Bot - 1.6.8-1 - Package Spec generated