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#
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# spec file for package python-ase
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#
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2024-02-06 18:12:31 +00:00
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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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Name: python-ase
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2024-07-18 03:51:42 +00:00
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Version: 3.23.0
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Release: 0
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Summary: Atomic Simulation Environment
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2023-03-09 18:04:03 +00:00
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License: LGPL-2.1-or-later
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URL: https://wiki.fysik.dtu.dk/ase
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Source: https://files.pythonhosted.org/packages/source/a/ase/ase-%{version}.tar.gz
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2024-08-31 09:19:11 +00:00
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# PATCH-FIX-UPSTREAM ase-mr3400-numpy2.patch https://gitlab.com/ase/ase/-/merge_requests/3400
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Patch0: ase-mr3400-numpy2.patch
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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: python-rpm-macros
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# SECTION test requirements
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BuildRequires: %{python_module matplotlib >= 3.1.0}
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BuildRequires: %{python_module numpy >= 1.15.0}
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BuildRequires: %{python_module pytest-mock}
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BuildRequires: %{python_module pytest-xdist}
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BuildRequires: %{python_module pytest}
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BuildRequires: %{python_module scipy >= 1.1.0}
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BuildRequires: %{python_module tk}
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# /SECTION
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BuildRequires: fdupes
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Requires: python-matplotlib >= 3.1.0
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Requires: python-numpy >= 1.15.0
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Requires: python-scipy >= 1.1.0
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Requires(post): update-alternatives
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Requires(postun): update-alternatives
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BuildArch: noarch
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%python_subpackages
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%description
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Atomic Simulation Environment
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%prep
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%autosetup -p1 -n ase-%{version}
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%build
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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}/ase
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%python_expand %fdupes %{buildroot}%{$python_sitelib}
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%check
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# No scipy CODATA
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donttest="test_units"
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# Broken with current release, remove on upgrade
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donttest+=" or test_pw_input_write_nested_flat or test_fix_scaled"
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%pytest -k "not ($donttest)"
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%post
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%python_install_alternative ase
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%postun
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%python_uninstall_alternative ase
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%files %{python_files}
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%doc CHANGELOG.rst README.rst
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%license COPYING COPYING.LESSER LICENSE
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%python_alternative %{_bindir}/ase
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%{python_sitelib}/ase
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%{python_sitelib}/ase-%{version}.dist-info
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%changelog
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