Revisions of python-ase

buildservice-autocommit accepted request 1198016 from Dirk Mueller's avatar Dirk Mueller (dirkmueller) (revision 10)
baserev update by copy to link target
Dirk Mueller's avatar Dirk Mueller (dirkmueller) accepted request 1197865 from Benjamin Greiner's avatar Benjamin Greiner (bnavigator) (revision 9)
- Unpin numpy
- Add ase-mr3400-numpy2.patch gl#ase/ase#3400
buildservice-autocommit accepted request 1188288 from Steve Kowalik's avatar Steve Kowalik (StevenK) (revision 8)
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Steve Kowalik's avatar Steve Kowalik (StevenK) committed (revision 7)
- 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.
buildservice-autocommit accepted request 1144709 from Daniel Garcia's avatar Daniel Garcia (dgarcia) (revision 6)
baserev update by copy to link target
Daniel Garcia's avatar Daniel Garcia (dgarcia) committed (revision 5)
- Add upstream patch to support python3.12
  deprecated-importlib-find_loader.patch
  https://gitlab.com/ase/ase/-/merge_requests/2938
buildservice-autocommit accepted request 1070524 from Matej Cepl's avatar Matej Cepl (mcepl) (revision 4)
baserev update by copy to link target
Matej Cepl's avatar Matej Cepl (mcepl) accepted request 1070501 from Guillaume GARDET's avatar Guillaume GARDET (Guillaume_G) (revision 3)
- Add upstream patch to fix test on aarch64:
  * 2582.patch
Dominique Leuenberger's avatar Dominique Leuenberger (dimstar_suse) accepted request 1063730 from Steve Kowalik's avatar Steve Kowalik (StevenK) (revision 2)
initialized devel package after accepting 1063730
Steve Kowalik's avatar Steve Kowalik (StevenK) committed (revision 1)
- Initial release of 3.22.1.
Displaying all 10 revisions
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