forked from pool/python-ase
Dirk Mueller
8c24dc3e4b
- Unpin numpy - Add ase-mr3400-numpy2.patch gl#ase/ase#3400 OBS-URL: https://build.opensuse.org/request/show/1197865 OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python-ase?expand=0&rev=9
91 lines
4.2 KiB
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91 lines
4.2 KiB
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Fri Aug 30 12:50:49 UTC 2024 - Ben Greiner <code@bnavigator.de>
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- Unpin numpy
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- Add ase-mr3400-numpy2.patch gl#ase/ase#3400
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-------------------------------------------------------------------
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Thu Jul 18 03:49:28 UTC 2024 - Steve Kowalik <steven.kowalik@suse.com>
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- Update to 3.23.0:
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* Add FixSubsetCom to fix the center of mass of the specified subset
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of atoms.
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* Add the indices option to ase.Atoms.get_center_of_mass() to compute
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the center of mass of the specified subset of atoms.
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* All saddle-point search and minimum-energy path methods have been
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moved into a new ase.mep module. You should start importing from this
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location; e.g., from ase.mep import NEB, DyNEB.
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* Fix ase.constraints.FixCom.adjust_momenta() to have no center-of-mass
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momentum
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* ase.build.surface.graphene() now takes a thickness argument
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* ase.build.bulk() now assigns initial magnetic moments to BCC Fe, Co,
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and Ni.
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* ase.build.make_supercell() can now control how to order the atoms in
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the supercell via the option order
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* mask() returns the mask of nonzero cell vectors, an array of three
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booleans.
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* reciprocal() now guarantees that cell vectors which are zero correspond
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to reciprocal cell vectors that are also zero. Previously the
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reciprocal cell vectors could have small nonzero values due to floating
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point tolerance.
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* The Cell object now has normal() and normals() which calculate normal
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vectors to one or all pairs of cell vectors. Also added area() and
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areas(), which return the area spanned by one or all pairs of cell
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vectors.
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* New a2b and periodic formats for Formula objects. The abc format has
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been renamed to ab2.
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* IO formats can now be implemented in separate packages and registered
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in ase with the entry point ase.ioformats in the external package
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configuration.
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* ase.phonons.Displacement now has a comm keyword argument to better
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support parallelization.
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* Fix ase.build.rotate.minimize_rotation_and_translation() for systems
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with periodic boundary conditions.
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* Fix ase.io.db.row.AtomsRow.charge(), which was looking for
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inital_charges instead of initial_charges.
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* Fixed definition of the Lennard-Jones potential in ase.utils.ff
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* The x3d viewer has improved aesthetics
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* Added a function, ase.dft.kpoints.mindistance2monkhorstpack(), to
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construct a Monkhorst-Pack grid
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* Fixed turbomole calculator parsing issues when = are present in data
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groups
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* Fixed round-trip dict (de)serialization with FixedMode constraint
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* Show total number of rows in ASE database
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* Fix units of magnetic moments in ASE database
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* General improvements to POVRay colors
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* Remove deprecated CLI functions, such as the old ase-gui command
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* Fix calculation of stresses in ase.stress.full_3x3_to_voigt_6_stress()
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* Add polarization parser for FHI-AIMS calculator
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* Fix bug in ase.atoms.Atoms.get_center_of_mass()
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* Fix multiprocessing bug with ase.neb.NEB
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* NEB calculations now call get_forces() instead of get_potential_energy()
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followed by get_forces() to prevent duplicate work
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* Improve performance of ase.build.supercells.make_supercell() for large
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supercells
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* Fix conservation of momentum in ase.md.langevin.Langevin
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* Fix bug in ase.vibrations.Vibrations causing property calculations to
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always use the default method
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- Switch to pyproject macros.
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- Remove patches, included upstream:
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* support-matplotlib-36.patch
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* 2582.patch
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* deprecated-importlib-find_loader.patch
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-------------------------------------------------------------------
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Tue Feb 6 18:08:22 UTC 2024 - Daniel Garcia <daniel.garcia@suse.com>
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- Add upstream patch to support python3.12
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deprecated-importlib-find_loader.patch
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https://gitlab.com/ase/ase/-/merge_requests/2938
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-------------------------------------------------------------------
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Thu Mar 9 15:58:40 UTC 2023 - Guillaume GARDET <guillaume.gardet@opensuse.org>
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- Add upstream patch to fix test on aarch64:
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* 2582.patch
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-------------------------------------------------------------------
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Wed Feb 8 06:56:05 UTC 2023 - Steve Kowalik <steven.kowalik@suse.com>
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- Initial release of 3.22.1.
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