science/python-ase
SHA256
10
0
Fork 0
forked from pool/python-ase
Code Pull Requests Activity

Commit Graph

  • a684b004d7 Accepting request 1198016 from devel:languages:python:numeric main Dominique Leuenberger 2024-09-02 11:13:57 +00:00
  • 8c24dc3e4b Accepting request 1197865 from home:bnavigator:branches:devel:languages:python:numeric Dirk Mueller 2024-08-31 09:19:11 +00:00
  • b365038244 Accepting request 1188288 from devel:languages:python:numeric Ana Guerrero 2024-07-19 13:26:33 +00:00
  • e9e74a2480 - 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. Steve Kowalik 2024-07-18 03:51:42 +00:00
  • f796f3924a Accepting request 1144709 from devel:languages:python:numeric Ana Guerrero 2024-02-07 17:49:03 +00:00
  • a46cba3a70 - Add upstream patch to support python3.12 deprecated-importlib-find_loader.patch https://gitlab.com/ase/ase/-/merge_requests/2938 Daniel Garcia 2024-02-06 18:12:31 +00:00
  • e2d6e7c796 Accepting request 1070524 from devel:languages:python:numeric Dominique Leuenberger 2023-03-10 21:07:09 +00:00
  • 14244c3c32 Accepting request 1070501 from home:Guillaume_G:branches:devel:languages:python:numeric Matej Cepl 2023-03-09 18:04:03 +00:00
  • a1da14fe03 Accepting request 1063730 from devel:languages:python:numeric Dominique Leuenberger 2023-02-08 16:20:20 +00:00
  • 93e988faee - Initial release of 3.22.1. Steve Kowalik 2023-02-08 07:00:09 +00:00