python-ase

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ase-3.18.0.tar.gz 0001777762 1.7 MB
python-ase.changes 0000010914 10.7 KB
python-ase.spec 0000002593 2.53 KB
Revision 5 (latest revision is 14)
i thod's avatar i thod (ithod) accepted request 719440 from i thod's avatar i thod (ithod) (revision 5)
- Update to ase 3.18.0
  * General changes:
    - ASE no longer supports Python2.
    - atoms.cell is now a Cell object. This object resembles a 3x3
      array and also provides shortcuts to many common operations.
    - Preliminary Formula type added. Collects all formula
      manipulation functionality in one place.
    - Symbols objects, like atoms.symbols, now have a formula attribute.
    - Added classes to represent primitive Bravais lattices and data
      relating to Brillouin zones to ase.lattice. Includes 2D lattices.
    - New BandPath class to represent a band path specification like
      'GXL' along with actual k-point coordinates.
      BandStructure objects now have a band path.
    - ase.dft.kpoints.bandpath() now returns a BandPath object.
      Generation of band paths now works for (almost) any cell.
    - Use atoms.cell.bandpath() as a shortcut to generate band paths.
    - New holonomic constraint for trilinear molecules.
    - Added ase info --calculators option which shows a list of
      calculators and whether they appear to be installed.
    - Added ase.build.surfaces_with_termination.surfaces_with_termination(),
      a tool to build surfaces with a particular termination.
    - Use the shortcut with ase.utils.workdir('mydir', mkdir=True):
      <code> to temporarily change directories.
    - The ase test command now properly autocompletes test names
      and calculator names.
    - Added keyword, atoms.wrap(pretty_translation=True), to minimize
      the scaled positions of the atoms.
  * Calculators:
    - Added interface to ACE-Molecule.
    - NWChem calculator now supports TDDFT runs.
    - Multiple improvements to the ONETEP Calculator. Input files can
      now be written that specify LDOS, bsunfolding and many other functionalities.
    - Calculation of stress tensor implemented for EMT potential.
    - The Octopus calculator now provides the stress tensor.
    - Reworked LAMMPS calculator. The calculator should now behave
      more consistently with other ASE calculators.
    - Gromacs calculator updated to work with newer Gromacs.
    - Fleur calculator updated to work with newer Fleur.
    - Added ACN, a QM/MM forcefield for acetonitrile.
    - Improved eigenvalue parsing with Siesta calculator.
  * Algorithms:
    - Determine Bravais lattice for any 2D or 3D cell using atoms.cell.get_bravais_lattice().
    - Added function to Minkowski reduce a cell.
    - Improved stability of Niggli reduction algorithm.
    - Supercell generation using ase.build.make_supercell() now uses a
      constructive algorithm instead of cutting which was prone to tolerance errors.
    - Setting an MD velocity distribution now preserves the temperature by default.
    - Analysis tool for extracting bond lengths and angles from atoms.
    - Dynamics and structure optimizers can now run as an iterator using the new irun() mechanism:
    - This makes it easier to execute custom code during runs. The conv variable
      indicates whether the current iteration meets the convergence criterion,
      although this behaviour may change in future versions.
    - The genetic algorithm module ase.ga now has operators for crystal
      structure prediction. See GA crystal structure prediction.
    - The genetic algorithm module ase.ga now has operators for crystal
      structure prediction. See GA crystal structure prediction.
    - New ase.geometry.dimensionality.analyze_dimensionality() function.
      See: Dimensionality analysis.
    - New ase.utils.deltacodesdft.delta() function: Calculates the difference
      between two DFT equation-of-states. See the new Calculating Delta-values tutorial.
    - Holonomic FixLinearTriatomic for QM/MM calculations.
  * I/O:
    - Database supports user defined tables
    - Preliminary Formula type added. Collects all formula manipulation functionality in one place.
    - Support for reading and writing DL_POLY format.
    - Support for reading CP2K DCD format.
    - Support for EON .con files with multiple images.
    - Support for writing Materials Studio xtd format.
    - Improved JSON support. Command line tool tools like ase band-structure and
      ase reciprocal now work with JSON representations of band structures and paths.
    - Support reading CIF files through the Pycodcif library. This can be useful for
      CIF features that are not supported by the internal CIF parser.
    - MySQL and MariaDB are supported as database backend
    - Support for writing isosurface information to POV format with ase.io.pov.add_isosurface_to_pov()
  * GUI:
    - Quickinfo dialog automatically updates when switching image.
    - Display information about custom arrays on Atoms objects; allow colouring by custom arrays.
    - Improved color scales.
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