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- Update to 3.23.0:

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* 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
This commit is contained in:
Steve Kowalik
2024-07-18 03:51:42 +00:00
committed by Git OBS Bridge
parent aea023c8be
commit 24e428bc88
7 changed files with 85 additions and 122 deletions
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@@ -1,3 +1,70 @@
-------------------------------------------------------------------
Thu Jul 18 03:49:28 UTC 2024 - Steve Kowalik <steven.kowalik@suse.com>
- 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.
* ase.phonons.Displacement now has a comm keyword argument to better
support parallelization.
* Fix ase.build.rotate.minimize_rotation_and_translation() for systems
with periodic boundary conditions.
* Fix ase.io.db.row.AtomsRow.charge(), which was looking for
inital_charges instead of initial_charges.
* Fixed definition of the Lennard-Jones potential in ase.utils.ff
* The x3d viewer has improved aesthetics
* Added a function, ase.dft.kpoints.mindistance2monkhorstpack(), to
construct a Monkhorst-Pack grid
* Fixed turbomole calculator parsing issues when = are present in data
groups
* Fixed round-trip dict (de)serialization with FixedMode constraint
* Show total number of rows in ASE database
* Fix units of magnetic moments in ASE database
* General improvements to POVRay colors
* Remove deprecated CLI functions, such as the old ase-gui command
* Fix calculation of stresses in ase.stress.full_3x3_to_voigt_6_stress()
* Add polarization parser for FHI-AIMS calculator
* Fix bug in ase.atoms.Atoms.get_center_of_mass()
* Fix multiprocessing bug with ase.neb.NEB
* NEB calculations now call get_forces() instead of get_potential_energy()
followed by get_forces() to prevent duplicate work
* Improve performance of ase.build.supercells.make_supercell() for large
supercells
* Fix conservation of momentum in ase.md.langevin.Langevin
* Fix bug in ase.vibrations.Vibrations causing property calculations to
always use the default method
- Switch to pyproject macros.
- Remove patches, included upstream:
* support-matplotlib-36.patch
* 2582.patch
* deprecated-importlib-find_loader.patch
-------------------------------------------------------------------
Tue Feb 6 18:08:22 UTC 2024 - Daniel Garcia <daniel.garcia@suse.com>