Changelog for python311-ase-3.23.0-9.1.noarch.rpm :

* Thu Jul 18 2024 Steve Kowalik - 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
* Tue Feb 06 2024 Daniel Garcia - Add upstream patch to support python3.12 deprecated-importlib-find_loader.patch https://gitlab.com/ase/ase/-/merge_requests/2938
* Thu Mar 09 2023 Guillaume GARDET - Add upstream patch to fix test on aarch64:
* 2582.patch
* Wed Feb 08 2023 Steve Kowalik - Initial release of 3.22.1.