python-ase/python-ase.changes

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Thu Aug 28 04:31:25 UTC 2025 - Steve Kowalik <steven.kowalik@suse.com>

- Update to 3.26.0:
  * Requirements
    + The minimum supported Python version has increased to 3.9
  * Breaking changes
    + Removed unused IOFormat.open() method.
    + The Optimizable interface now works in terms of arbitrary degrees of
      freedom rather than Cartesian (Nx3) ones.
    + ase.io.orca.read_orca_output now returns Atoms with attached
      properties. ase.io.read() will use this function.
    + The master parameter to each Optimizer is now passed via **kwargs and
      so becomes keyword-only.
    + Removed legacy read_cell and write_cell functions from ase.io.castep.
    + Removed deprecated force_consistent option from Optimizer.
    + ase.spectrum.band_structure.BandStructurePlot: the plot_with_colors()
      has been removed and its features merged into the plot() method.
  * Highlights
   + Changed ELK based on GenericFileIOCalculator.
   + The “heavy-weight” database backends in ase.db have been moved to a
     separate project.
   + Major improvements to find_optimal_cell_shape(): improve target metric;
     ensure rotationally invariant results; avoid negative determinants;
     improved performance via vectorisation.
   + Added new FiniteDifferenceCalculator, which wraps other calculator for
     finite-difference forces and strains.
   + Added two new MD thermostats: ase.md.bussi.Bussi and
     ase.md.nose_hoover_chain.NoseHooverChainNVT.
- Drop patch ase-mr3400-numpy2.patch, included upstream.

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Fri Aug 30 12:50:49 UTC 2024 - Ben Greiner <code@bnavigator.de>

- Unpin numpy
- Add ase-mr3400-numpy2.patch gl#ase/ase#3400

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Thu Jul 18 03:49:28 UTC 2024 - Steve Kowalik <steven.kowalik@suse.com>

- Update to 3.23.0:
  * 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.
  * ase.phonons.Displacement now has a comm keyword argument to better
    support parallelization.
  * Fix ase.build.rotate.minimize_rotation_and_translation() for systems
    with periodic boundary conditions.
  * Fix ase.io.db.row.AtomsRow.charge(), which was looking for
    inital_charges instead of initial_charges.
  * Fixed definition of the Lennard-Jones potential in ase.utils.ff
  * The x3d viewer has improved aesthetics
  * Added a function, ase.dft.kpoints.mindistance2monkhorstpack(), to
    construct a Monkhorst-Pack grid
  * Fixed turbomole calculator parsing issues when = are present in data
    groups
  * Fixed round-trip dict (de)serialization with FixedMode constraint
  * Show total number of rows in ASE database
  * Fix units of magnetic moments in ASE database
  * General improvements to POVRay colors
  * Remove deprecated CLI functions, such as the old ase-gui command
  * Fix calculation of stresses in ase.stress.full_3x3_to_voigt_6_stress()
  * Add polarization parser for FHI-AIMS calculator
  * Fix bug in ase.atoms.Atoms.get_center_of_mass()
  * Fix multiprocessing bug with ase.neb.NEB
  * NEB calculations now call get_forces() instead of get_potential_energy()
    followed by get_forces() to prevent duplicate work
  * Improve performance of ase.build.supercells.make_supercell() for large
    supercells
  * Fix conservation of momentum in ase.md.langevin.Langevin
  * Fix bug in ase.vibrations.Vibrations causing property calculations to
    always use the default method
- Switch to pyproject macros.
- Remove patches, included upstream:
  * support-matplotlib-36.patch
  * 2582.patch
  * deprecated-importlib-find_loader.patch

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Tue Feb  6 18:08:22 UTC 2024 - Daniel Garcia <daniel.garcia@suse.com>

- Add upstream patch to support python3.12
  deprecated-importlib-find_loader.patch
  https://gitlab.com/ase/ase/-/merge_requests/2938

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Thu Mar  9 15:58:40 UTC 2023 - Guillaume GARDET <guillaume.gardet@opensuse.org>

- Add upstream patch to fix test on aarch64:
  * 2582.patch

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Wed Feb  8 06:56:05 UTC 2023 - Steve Kowalik <steven.kowalik@suse.com>

- Initial release of 3.22.1.