Steve Kowalik
24e428bc88
* Add FixSubsetCom to fix the center of mass of the specified subset
of atoms.
* Add the indices option to ase.Atoms.get_center_of_mass() to compute
the center of mass of the specified subset of atoms.
* All saddle-point search and minimum-energy path methods have been
moved into a new ase.mep module. You should start importing from this
location; e.g., from ase.mep import NEB, DyNEB.
* Fix ase.constraints.FixCom.adjust_momenta() to have no center-of-mass
momentum
* ase.build.surface.graphene() now takes a thickness argument
* ase.build.bulk() now assigns initial magnetic moments to BCC Fe, Co,
and Ni.
* ase.build.make_supercell() can now control how to order the atoms in
the supercell via the option order
* mask() returns the mask of nonzero cell vectors, an array of three
booleans.
* reciprocal() now guarantees that cell vectors which are zero correspond
to reciprocal cell vectors that are also zero. Previously the
reciprocal cell vectors could have small nonzero values due to floating
point tolerance.
* The Cell object now has normal() and normals() which calculate normal
vectors to one or all pairs of cell vectors. Also added area() and
areas(), which return the area spanned by one or all pairs of cell
vectors.
* New a2b and periodic formats for Formula objects. The abc format has
been renamed to ab2.
* IO formats can now be implemented in separate packages and registered
in ase with the entry point ase.ioformats in the external package
configuration.
OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python-ase?expand=0&rev=7
83 lines
2.5 KiB
RPMSpec
83 lines
2.5 KiB
RPMSpec
#
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# spec file for package python-ase
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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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Name: python-ase
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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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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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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 with %python-numpy < 2}
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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-scipy >= 1.1.0
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Requires: (python-numpy >= 1.15.0 with python-numpy < 2)
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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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