Revisions of python-ase
buildservice-autocommit
accepted
request 1198016
from
Dirk Mueller (dirkmueller)
(revision 10)
baserev update by copy to link target
Dirk Mueller (dirkmueller)
accepted
request 1197865
from
Benjamin Greiner (bnavigator)
(revision 9)
- Unpin numpy - Add ase-mr3400-numpy2.patch gl#ase/ase#3400
buildservice-autocommit
accepted
request 1188288
from
Steve Kowalik (StevenK)
(revision 8)
baserev update by copy to link target
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 (dgarcia)
(revision 6)
baserev update by copy to link target
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 (mcepl)
(revision 4)
baserev update by copy to link target
Matej Cepl (mcepl)
accepted
request 1070501
from
Guillaume GARDET (Guillaume_G)
(revision 3)
- Add upstream patch to fix test on aarch64: * 2582.patch
Dominique Leuenberger (dimstar_suse)
accepted
request 1063730
from
Steve Kowalik (StevenK)
(revision 2)
initialized devel package after accepting 1063730
Steve Kowalik (StevenK)
committed
(revision 1)
- Initial release of 3.22.1.
Displaying all 10 revisions