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authorCoprDistGit <infra@openeuler.org>2023-06-20 06:05:04 +0000
committerCoprDistGit <infra@openeuler.org>2023-06-20 06:05:04 +0000
commite3c6417545d36b17ba6bbdce0941e60b295f202f (patch)
treea18da917345c9dfdb5ec01019b4e558fefb260e9
parent4eeb31e9a1ccdea7c12cf15eadfa49186cc47b0e (diff)
automatic import of python-fullrmcopeneuler20.03
-rw-r--r--.gitignore1
-rw-r--r--python-fullrmc.spec119
-rw-r--r--sources1
3 files changed, 121 insertions, 0 deletions
diff --git a/.gitignore b/.gitignore
index e69de29..3dfd6f3 100644
--- a/.gitignore
+++ b/.gitignore
@@ -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
diff --git a/sources b/sources
new file mode 100644
index 0000000..e6f7511
--- /dev/null
+++ b/sources
@@ -0,0 +1 @@
+3efdf0f0fef72415e6f1398deabc664b fullrmc-4.1.0.tar.gz