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%global _empty_manifest_terminate_build 0
Name: python-PyXRD
Version: 0.8.4
Release: 1
Summary: PyXRD is a python implementation of the matrix algorithm developed for the X-ray diffraction analysis of disordered lamellar structures
License: BSD
URL: http://github.org/mathijs-dumon/PyXRD
Source0: https://mirrors.nju.edu.cn/pypi/web/packages/82/df/03984961d2af47c41f9d199230f0645f7131ca148e061f9870bf5606edfa/PyXRD-0.8.4.linux-x86_64.tar.gz
BuildArch: noarch
Requires: python3-setuptools
Requires: python3-numpy
Requires: python3-scipy
Requires: python3-matplotlib
Requires: python3-Pyro4
Requires: python3-deap
Requires: python3-cairocffi
Requires: python3-pygobject
%description
PyXRD is a python implementation of the matrix algorithm for computer modeling
of X-ray diffraction (XRD) patterns of disordered lamellar structures.
It's goals are to:
- provide an easy user-interface for end-users
- provide basic tools for displaying and manipulating XRD patterns
- produce high-quality (publication-grade) figures
- make modelling of XRD patterns for mixed-layer clay minerals 'easy'
- be free and open-source (open box instead of closed box model)
PyXRD was written with the multi-specimen full-profile fitting method in mind.
A direct result is the ability to 'share' parameters among similar phases.
This allows for instance to have an air-dry and a glycolated illite-smectite
share their coherent scattering domain size, but still have different basal
spacings and interlayer compositions for the smectite component. Or play with
the di/tri-octahedral composition of a chlorite with ease.
Other features are (incomplete list):
- Import/export several common XRD formats (.RD, .RAW, .CPI, ASCII)
- Simple background subtraction/addition (linear or custom patterns)
- Smoothing patterns and adding noise to patterns
- Peak finding and annotating (markers)
- Peak stripping and peak area calculation tools
- Custom line colors, line widths, pattern positions, ...
- Goniometer settings (wavelengths, geometry settings, ...)
- Specimen settings (sample length, absorption, ...)
- Automatic parameter refinement using several algorithms, e.g.:
- L BFGS B
- Brute Force
- Covariation Matrix Adapation Evolutionary Strategy (CMA-ES; using DEAP 1.0)
- Multiple Particle Swarm Optimization (MPSO; using DEAP 1.0)
- Particle-swarm CMA-ES (PS-CMA-ES; using DEAP 1.0)
- Scripting support
%package -n python3-PyXRD
Summary: PyXRD is a python implementation of the matrix algorithm developed for the X-ray diffraction analysis of disordered lamellar structures
Provides: python-PyXRD
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-PyXRD
PyXRD is a python implementation of the matrix algorithm for computer modeling
of X-ray diffraction (XRD) patterns of disordered lamellar structures.
It's goals are to:
- provide an easy user-interface for end-users
- provide basic tools for displaying and manipulating XRD patterns
- produce high-quality (publication-grade) figures
- make modelling of XRD patterns for mixed-layer clay minerals 'easy'
- be free and open-source (open box instead of closed box model)
PyXRD was written with the multi-specimen full-profile fitting method in mind.
A direct result is the ability to 'share' parameters among similar phases.
This allows for instance to have an air-dry and a glycolated illite-smectite
share their coherent scattering domain size, but still have different basal
spacings and interlayer compositions for the smectite component. Or play with
the di/tri-octahedral composition of a chlorite with ease.
Other features are (incomplete list):
- Import/export several common XRD formats (.RD, .RAW, .CPI, ASCII)
- Simple background subtraction/addition (linear or custom patterns)
- Smoothing patterns and adding noise to patterns
- Peak finding and annotating (markers)
- Peak stripping and peak area calculation tools
- Custom line colors, line widths, pattern positions, ...
- Goniometer settings (wavelengths, geometry settings, ...)
- Specimen settings (sample length, absorption, ...)
- Automatic parameter refinement using several algorithms, e.g.:
- L BFGS B
- Brute Force
- Covariation Matrix Adapation Evolutionary Strategy (CMA-ES; using DEAP 1.0)
- Multiple Particle Swarm Optimization (MPSO; using DEAP 1.0)
- Particle-swarm CMA-ES (PS-CMA-ES; using DEAP 1.0)
- Scripting support
%package help
Summary: Development documents and examples for PyXRD
Provides: python3-PyXRD-doc
%description help
PyXRD is a python implementation of the matrix algorithm for computer modeling
of X-ray diffraction (XRD) patterns of disordered lamellar structures.
It's goals are to:
- provide an easy user-interface for end-users
- provide basic tools for displaying and manipulating XRD patterns
- produce high-quality (publication-grade) figures
- make modelling of XRD patterns for mixed-layer clay minerals 'easy'
- be free and open-source (open box instead of closed box model)
PyXRD was written with the multi-specimen full-profile fitting method in mind.
A direct result is the ability to 'share' parameters among similar phases.
This allows for instance to have an air-dry and a glycolated illite-smectite
share their coherent scattering domain size, but still have different basal
spacings and interlayer compositions for the smectite component. Or play with
the di/tri-octahedral composition of a chlorite with ease.
Other features are (incomplete list):
- Import/export several common XRD formats (.RD, .RAW, .CPI, ASCII)
- Simple background subtraction/addition (linear or custom patterns)
- Smoothing patterns and adding noise to patterns
- Peak finding and annotating (markers)
- Peak stripping and peak area calculation tools
- Custom line colors, line widths, pattern positions, ...
- Goniometer settings (wavelengths, geometry settings, ...)
- Specimen settings (sample length, absorption, ...)
- Automatic parameter refinement using several algorithms, e.g.:
- L BFGS B
- Brute Force
- Covariation Matrix Adapation Evolutionary Strategy (CMA-ES; using DEAP 1.0)
- Multiple Particle Swarm Optimization (MPSO; using DEAP 1.0)
- Particle-swarm CMA-ES (PS-CMA-ES; using DEAP 1.0)
- Scripting support
%prep
%autosetup -n PyXRD-0.8.4
%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-PyXRD -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Wed May 10 2023 Python_Bot <Python_Bot@openeuler.org> - 0.8.4-1
- Package Spec generated
|
