- 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
