34db0b515a
- 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.
Steve Kowalik2025-08-28 04:33:55 +00:00
9b69aab4f5
Accepting request 1188288 from devel:languages:python:numeric
Ana Guerrero2024-07-19 13:26:33 +00:00
9afc9e5bca
- 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.
Steve Kowalik2024-07-18 03:51:42 +00:00
f796f3924a
Accepting request 1144709 from devel:languages:python:numeric
Ana Guerrero2024-02-07 17:49:03 +00:00
Ana Guerrero
Steve Kowalik
Dominique Leuenberger
Dirk Mueller
Daniel Garcia
Matej Cepl