Benjamin Greiner
ad6a41c6e2
OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python-pymol?expand=0&rev=35
141 lines
4.3 KiB
RPMSpec
141 lines
4.3 KiB
RPMSpec
#
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# spec file for package python-pymol
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#
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# Copyright (c) 2024 SUSE LLC
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#
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# All modifications and additions to the file contributed by third parties
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# remain the property of their copyright owners, unless otherwise agreed
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# upon. The license for this file, and modifications and additions to the
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# file, is the same license as for the pristine package itself (unless the
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# license for the pristine package is not an Open Source License, in which
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# case the license is the MIT License). An "Open Source License" is a
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# license that conforms to the Open Source Definition (Version 1.9)
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# published by the Open Source Initiative.
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# Please submit bugfixes or comments via https://bugs.opensuse.org/
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#
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%ifarch x86_64
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# Only thest on this platform
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%bcond_without test
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%else
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%bcond_with test
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%endif
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%{?sle15_python_module_pythons}
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Name: python-pymol
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Version: 3.1.0
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Release: 0
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Summary: A Molecular Viewer
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License: Python-2.0
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Group: Productivity/Scientific/Chemistry
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URL: https://pymol.org/
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Source0: https://github.com/schrodinger/pymol-open-source/archive/v%{version}/pymol-open-source-%{version}.tar.gz
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Patch0: https://github.com/schrodinger/pymol-open-source/pull/404.patch#/reproducible.patch
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BuildRequires: %{python_module devel}
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BuildRequires: %{python_module numpy-devel}
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BuildRequires: %{python_module pip}
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BuildRequires: %{python_module setuptools}
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BuildRequires: %{python_module wheel}
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BuildRequires: fdupes
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BuildRequires: freetype2-devel
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%if 0%{?sle_version} >= 150500 && 0%{?is_opensuse}
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BuildRequires: gcc12-c++
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%else
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BuildRequires: gcc-c++
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%endif
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BuildRequires: glew-devel
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BuildRequires: glm-devel
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BuildRequires: libpng-devel
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BuildRequires: libxml2-devel
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BuildRequires: Mesa-libGL-devel
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BuildRequires: mmtf-cpp-devel
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BuildRequires: msgpack-cxx-devel
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BuildRequires: netcdf-devel
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BuildRequires: python-rpm-macros
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Requires: python-numpy
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Requires: ( python-PyQt6 or python-pyside6 )
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Recommends: python-pmw
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Requires(post): update-alternatives
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Requires(postun): update-alternatives
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Obsoletes: pymol < %{version}
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Provides: pymol = %{version}
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%if %{with test}
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BuildRequires: %{python_module Pillow}
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BuildRequires: %{python_module pytest}
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BuildRequires: %{python_module PyQt6}
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BuildRequires: Catch2-2-devel
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## tests need recent biopython not available in Leap
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%if 0%{?sle_version} >= 150500 && 0%{?is_opensuse}
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%else
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BuildRequires: %{python_module biopython}
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%endif
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%endif
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%python_subpackages
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%description
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PyMOL is a molecular graphics system targetted at medium to large
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biomolecules like proteins. It can generate molecular graphics
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images and animations.
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Features include:
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* Visualization of molecules, molecular trajectories and surfaces
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of crystallography data or orbitals
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* Molecular builder and sculptor
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* Internal raytracer and movie generator
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* Fully extensible and scriptable via a python interface
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The file formats PyMOL can read include PDB, XYZ, CIF, MDL Molfile,
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ChemDraw, CCP4 maps, XPLOR maps and Gaussian cube maps.
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%prep
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%autosetup -p1 -n pymol-open-source-%{version}
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%build
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%if 0%{?sle_version} >= 150500 && 0%{?is_opensuse}
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export CC=gcc-12
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export CXX=g++-12
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%endif
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export CXXFLAGS="%{optflags} -fno-strict-aliasing"
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%pyproject_wheel
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%install
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%pyproject_install
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%python_clone -a %{buildroot}%{_bindir}/pymol
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%python_expand %fdupes %{buildroot}%{$python_sitearch}
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%check
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%if %{with test}
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## TestExporting.testglTF requires a special executable from Schrodinger
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sed -e '/def testglTF(self):/,+7d' -i testing/tests/api/exporting.py
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%if 0%{?sle_version} >= 150500 && 0%{?is_opensuse}
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## TestSeqalign needs recent biopython not available in Leap
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rm testing/tests/api/seqalign.py
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%endif
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## succeeds when run separately, but fails when run after ..../api/viewing.py
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rm testing/tests/api/test_editing.py
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## pymol -ckqy testing/testing.py --run all
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PYTHONPATH=%{buildroot}%{python_sitearch} python%{python_bin_suffix} -m pymol -ckqy testing/testing.py --offline --run all
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%endif
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%post
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%python_install_alternative pymol
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%postun
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%python_uninstall_alternative pymol
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%files %{python_files}
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%doc README ChangeLog
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%license LICENSE
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%python_alternative %{_bindir}/pymol
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%{python_sitearch}/chempy
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%{python_sitearch}/pmg_qt
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%{python_sitearch}/pmg_tk
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%{python_sitearch}/pymol
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%{python_sitearch}/pymol-*-info
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%{python_sitearch}/pymol2
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%{python_sitearch}/web
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%changelog
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