- 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
* 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/package/show/devel:languages:python:numeric/python-ase?expand=0&rev=11
- 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.
OBS-URL: https://build.opensuse.org/request/show/1188288
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/python-ase?expand=0&rev=4
* 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.
OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python-ase?expand=0&rev=7
