Ana Guerrero
ffb3dc3422
- 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.
OBS-URL: https://build.opensuse.org/request/show/1301637
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/python-ase?expand=0&rev=6