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%global _empty_manifest_terminate_build 0
Name: python-fullrmc
Version: 4.1.0
Release: 1
Summary: FUndamental Library Language for Reverse Monte Carlo or fullrmc is a molecular/atomic stochastic fitting platform to reverse modeling experimental data.
License: GNU
URL: http://bachiraoun.github.io/fullrmc
Source0: https://mirrors.aliyun.com/pypi/web/packages/4b/49/70df97a4754130accd877a567882133964a43760b69b85c6b4e67335cabb/fullrmc-4.1.0.tar.gz
BuildArch: noarch
Requires: python3-pysimplelog
Requires: python3-pdbparser
Requires: python3-pyrep
Requires: python3-pylocker
Requires: python3-matplotlib
%description
FUndamental Library Language for Reverse Monte Carlo or fullrmc is a molecular/atomic stochastic fitting platform to reverse modeling experimental data.
fullrmc is not a standard RMC software but exceeds in its capabilities and functionalities traditional RMC and Metropolis-Hastings algoritm.
Therefore RMC appellation in fullrmc, is not accurate but it's retained to respecting the community terminology.
RMC is probably best known for its applications in condensed matter physics and solid state chemistry.
RMC is used to solve an inverse problem whereby an atomic model is adjusted until its atoms position have the greatest consistency with a set of experimental data.
fullrmc is a python package with its core and calculation modules optimized and compiled in Cython.
fullrmc's Engine sub-module is the main module that contains the definition of 'Engine' which is the main and only class used to launch the stochastic calculation.
Engine reads only Protein Data Bank formatted atomic configuration files '.pdb' and handles other definitions and attributes.
Starting from version 1.x.y fitting non-periodic boundary conditions or isolated molecules is added.
fullrmc >= 1.2.y can be compiled with 'openmp' allowing multithreaded fitting.
fullrmc >= 2.x.y engine is a single file no more but a pyrep repository.
fullrmc >= 3.x.y dynamically removing atoms upon fitting is enabled.
fullrmc >= 4.x.y is grid computation capable using softgrid.
%package -n python3-fullrmc
Summary: FUndamental Library Language for Reverse Monte Carlo or fullrmc is a molecular/atomic stochastic fitting platform to reverse modeling experimental data.
Provides: python-fullrmc
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-fullrmc
FUndamental Library Language for Reverse Monte Carlo or fullrmc is a molecular/atomic stochastic fitting platform to reverse modeling experimental data.
fullrmc is not a standard RMC software but exceeds in its capabilities and functionalities traditional RMC and Metropolis-Hastings algoritm.
Therefore RMC appellation in fullrmc, is not accurate but it's retained to respecting the community terminology.
RMC is probably best known for its applications in condensed matter physics and solid state chemistry.
RMC is used to solve an inverse problem whereby an atomic model is adjusted until its atoms position have the greatest consistency with a set of experimental data.
fullrmc is a python package with its core and calculation modules optimized and compiled in Cython.
fullrmc's Engine sub-module is the main module that contains the definition of 'Engine' which is the main and only class used to launch the stochastic calculation.
Engine reads only Protein Data Bank formatted atomic configuration files '.pdb' and handles other definitions and attributes.
Starting from version 1.x.y fitting non-periodic boundary conditions or isolated molecules is added.
fullrmc >= 1.2.y can be compiled with 'openmp' allowing multithreaded fitting.
fullrmc >= 2.x.y engine is a single file no more but a pyrep repository.
fullrmc >= 3.x.y dynamically removing atoms upon fitting is enabled.
fullrmc >= 4.x.y is grid computation capable using softgrid.
%package help
Summary: Development documents and examples for fullrmc
Provides: python3-fullrmc-doc
%description help
FUndamental Library Language for Reverse Monte Carlo or fullrmc is a molecular/atomic stochastic fitting platform to reverse modeling experimental data.
fullrmc is not a standard RMC software but exceeds in its capabilities and functionalities traditional RMC and Metropolis-Hastings algoritm.
Therefore RMC appellation in fullrmc, is not accurate but it's retained to respecting the community terminology.
RMC is probably best known for its applications in condensed matter physics and solid state chemistry.
RMC is used to solve an inverse problem whereby an atomic model is adjusted until its atoms position have the greatest consistency with a set of experimental data.
fullrmc is a python package with its core and calculation modules optimized and compiled in Cython.
fullrmc's Engine sub-module is the main module that contains the definition of 'Engine' which is the main and only class used to launch the stochastic calculation.
Engine reads only Protein Data Bank formatted atomic configuration files '.pdb' and handles other definitions and attributes.
Starting from version 1.x.y fitting non-periodic boundary conditions or isolated molecules is added.
fullrmc >= 1.2.y can be compiled with 'openmp' allowing multithreaded fitting.
fullrmc >= 2.x.y engine is a single file no more but a pyrep repository.
fullrmc >= 3.x.y dynamically removing atoms upon fitting is enabled.
fullrmc >= 4.x.y is grid computation capable using softgrid.
%prep
%autosetup -n fullrmc-4.1.0
%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-fullrmc -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Tue Jun 20 2023 Python_Bot <Python_Bot@openeuler.org> - 4.1.0-1
- Package Spec generated
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