diff options
author | CoprDistGit <infra@openeuler.org> | 2023-06-20 06:05:04 +0000 |
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committer | CoprDistGit <infra@openeuler.org> | 2023-06-20 06:05:04 +0000 |
commit | e3c6417545d36b17ba6bbdce0941e60b295f202f (patch) | |
tree | a18da917345c9dfdb5ec01019b4e558fefb260e9 | |
parent | 4eeb31e9a1ccdea7c12cf15eadfa49186cc47b0e (diff) |
automatic import of python-fullrmcopeneuler20.03
-rw-r--r-- | .gitignore | 1 | ||||
-rw-r--r-- | python-fullrmc.spec | 119 | ||||
-rw-r--r-- | sources | 1 |
3 files changed, 121 insertions, 0 deletions
@@ -0,0 +1 @@ +/fullrmc-4.1.0.tar.gz diff --git a/python-fullrmc.spec b/python-fullrmc.spec new file mode 100644 index 0000000..adfc858 --- /dev/null +++ b/python-fullrmc.spec @@ -0,0 +1,119 @@ +%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 @@ -0,0 +1 @@ +3efdf0f0fef72415e6f1398deabc664b fullrmc-4.1.0.tar.gz |