python-ase
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- Developed at devel:languages:python:numeric
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Filename | Size | Changed |
---|---|---|
ase-3.23.0.tar.gz | 0002336462 2.23 MB | |
python-ase.changes | 0000004060 3.96 KB | |
python-ase.spec | 0000002516 2.46 KB |
Revision 4 (latest revision is 5)
Ana Guerrero (anag+factory)
accepted
request 1188288
from
Steve Kowalik (StevenK)
(revision 4)
- 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.
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