python-ase-doc 3.12.0-2 / usr / share / python-ase / doc / releasenotes.rst

.. _releasenotes:

=============
Release notes
=============


Git master branch
=================

:git:`master <>`.

* New :class:`ase.constraints.ExternalForce` constraint.

* Updated :mod:`ase.units` definition to CODATA 2014. Additionally, support
  for older versions of CODATA was added such that the respective units can
  be created by the user when needed (e.g. interfacing codes with different
  CODATA versions in use).

* New :mod:`ase.calculators.checkpoint` module.  Adds restart and rollback
  capabilities to ASE scripts.

* Two new flawors of :class:`~ase.neb.NEB` calculations have been added:
  ``method='eb'`` and ``method='improvedtangent'``.

* :func:`ase.io.write` can now write XSD files.

* Interfaces for deMon and ONETEP added.

* New :ref:`defects` tutorial and new super-cell functions:
  :func:`~ase.build.get_deviation_from_optimal_cell_shape`,
  :func:`~ase.build.find_optimal_cell_shape`,
  :func:`~ase.build.find_optimal_cell_shape_pure_python`,
  :func:`~ase.build.make_supercell`.

* New :class:`~ase.dft.band_structure.BandStructure` object.  Can identify
  special points and create nice plots.

* Calculators that inherit from :class:`ase.calculators.calculator.Calculator`
  will now have a :meth:`~ase.calculators.calculator.Calculator.band_structure`
  method that creates a :class:`~ase.dft.band_structure.BandStructure` object.

* Addition to :mod:`~ase.geometry` module:
  :func:`~ase.geometry.crystal_structure_from_cell`.

* New functions in :mod:`ase.dft.kpoints` module:
  :func:`~ase.dft.kpoints.parse_path_string`,
  :func:`~ase.dft.kpoints.labels_from_kpts` and
  :func:`~ase.dft.kpoints.bandpath`.

* Helper function for generation of Monkhorst-Pack samplings and BZ-paths:
  :func:`ase.calculators.calculator.kpts2ndarray`.

* Useful class for testing band-structure stuff:
  :class:`ase.calculators.test.FreeElectrons`.

* The ``cell`` attribute of an :class:`~ase.Atoms` object and the ``cell``
  keyword for the :class:`~ase.Atoms` constructor and the
  :meth:`~ase.Atoms.set_cell` method now accepts unit cells given ase
  ``[a, b, c, alpha, beta, gamma]``, where the three angles are in degrees.
  There is also a corresponding :meth:`~ase.Atoms.get_cell_lengths_and_angles`
  method.

* Galician translation of ASE's GUI


Version 3.11.0
==============

10 May 2016: :git:`3.11.0 <../3.11.0>`.

* Special `\mathbf{k}`-points from the [Setyawana-Curtarolo]_ paper was added:
  :data:`ase.dft.kpoints.special_points`.

* New :mod:`ase.collections` module added.  Currently contains the G2 database
  of molecules and the S22 set of weakly interacting dimers and complexes.

* Moved modules:

  * ``ase.utils.eos`` moved to :mod:`ase.eos`
  * ``ase.calculators.neighborlist`` moved to :mod:`ase.neighborlist`
  * ``ase.lattice.spacegroup`` moved to :mod:`ase.spacegroup`

* The ``InfraRed`` that used to be in the ``ase.infrared`` or
  ``ase.vibrations.infrared`` modules is now called
  :class:`~ase.vibrations.Infrared` and should be imported from the
  :mod:`ase.vibrations` module.

* Deprecated modules: ``ase.structure``, ``ase.utils.geometry``,
  ``ase.utils.distance``, ``ase.lattice.surface``.  The functions from these
  modules that will create and manipulate :class:`~ase.Atoms` objects are now
  in the new :mod:`ase.build` module.  The remaining functions have been moved
  to the new :mod:`ase.geometry` module.

* The ``ase.lattice.bulk()`` function has been moved to :func:`ase.build.bulk`.

* Two new functions: :func:`~ase.geometry.cell_to_cellpar` and
  :func:`~ase.geometry.cellpar_to_cell`.

* We can now :func:`~ase.io.read` and :func:`~ase.io.write` magres files.

* :class:`~ase.neb.NEB` improvement:  calculations for molecules can now be
  told to minimize ratation and translation along the path.


Version 3.10.0
==============

17 Mar 2016: :git:`3.10.0 <../3.10.0>`.

* :ref:`old trajectory` files can no longer be used.  See :ref:`convert`.

* New iterator function :func:`ase.io.iread` for iteratively reading Atoms
  objects from a file.

* The :func:`ase.io.read` function and command-line tools can now read ``.gz``
  and ``.bz2`` compressed files.

* Two new decorators :func:`~ase.parallel.parallel_function` and
  :func:`~ase.parallel.parallel_generator` added.

* Source code moved to https://gitlab.com/ase/ase.

* Preliminary :mod:`ase.calculators.qmmm` module.

* Improved :mod:`~ase.calculators.tip3p.TIP3P` potential.

* Velocity Verlet will now work correctly with constraints.

* ASE's GUI no longer needs a special GTK-backend for matplotlib to work.
  This will make installation of ASE much simpler.

* We can now :func:`~ase.io.read` and :func:`~ase.io.write` JSV files.

* New :func:`ase.dft.kpoints.get_special_points` function.

* New :func:`ase.geometry.get_duplicate_atoms` function for finding and
  removing atoms on top of each other.

* New: A replacement :mod:`Siesta <ase.calculators.siesta>` calculator was
  implemented. It closely follows the
  :class:`ase.calculators.calculator.FileIOCalculator` class which should
  ease further development. Handling pseudopotentials, basis sets and ghost
  atoms have been made much more flexible in the new version.


Version 3.9.1
=============

21 July 2015: :git:`3.9.1 <../3.9.1>`.

* Added function for finding maximally-reduced Niggli unit cell:
  :func:`ase.build.niggli_reduce`.

* Octopus interface added (experimental).


Version 3.9.0
=============

28 May 2015: :git:`3.9.0 <../3.9.0>`.

* Genetic algorithm implemented; :mod:`ase.ga`. This can be used
  for the optimization of: atomic cluster structure, materials
  properties by use of template structures. Extension to other projects
  related to atomic simulations should be straightforward.

* The :func:`ase.lattice.bulk` function can now build the Wurtzite structure.

* The :class:`ase.utils.timing.Timer` was moved from GPAW to ASE.

* New :mod:`ase.db` module.

* New functions: :func:`ase.build.fcc211` and
  :func:`ase.visualize.mlab.plot`.

* New :class:`~ase.Atoms` methods:
  :meth:`ase.Atoms.get_distances()` and
  :meth:`ase.Atoms.get_all_distances()`.

* :ref:`bash completion` can now be enabled.

* Preliminary support for Python 3.

* Wrapping: new :meth:`ase.Atoms.wrap` method and
  :func:`ase.geometry.wrap_positions` function.  Also
  added ``wrap=True`` keyword argument to
  :meth:`ase.Atoms.get_scaled_positions` that can be used to turn
  off wrapping.

* New improved method for initializing NEB calculations:
  :meth:`ase.neb.NEB.interpolate`.

* New pickle-free future-proof trajectory file format added:
  :ref:`new trajectory`.

* We can now do :ref:`phase diagrams`.

* New :func:`ase.build.mx2` function for 1T and 2H metal
  dichalcogenides and friends.

* New :func:`ase.dft.bandgap.get_band_gap` function

* :class:`~ase.calculators.cp2k.CP2K` interface.


Version 3.8.0
=============

22 October 2013: :git:`3.8.0 <../3.8.0>`.

* ASE's :mod:`gui <gui>` renamed from ``ag`` to ``ase-gui``.
* New :ref:`STM <stm>` module.
* Python 2.6 is now a requirement.
* The old :func:`ase.build.bulk` function is now deprecated.
  Use the new one instead (:func:`ase.lattice.bulk`).
* We're now using BuildBot for continuous integration:
  https://ase-buildbot.fysik.dtu.dk/waterfall
* New interface to the JDFTx code.


Version 3.7.0
=============

13 May 2013: :git:`3.7.0 <../3.7.0>`.

* ASE's GUI can now be configured to be more friendly to visually
  impaired users: :ref:`high contrast`.

* The :class:`ase.neb.NEB` object now accepts a list of spring constants.

* *Important backwards incompatible change*: The
  :func:`ase.build.surface` function now returns a
  right-handed unit cell.

* Mopac, NWChem and Gaussian interfaces and EAM potential added.

* New :meth:`~ase.Atoms.set_initial_charges` and
  :meth:`~ase.Atoms.get_initial_charges` methods.  The
  :meth:`~ase.Atoms.get_charges` method will now ask the
  calculator to calculate the atomic charges.

* The :ref:`aep1` has been implemented and 6 ASE calculators are now
  based on the new base classes.

* ASE now runs on Windows and Mac.

* :ref:`mhtutorial` added to ASE.


Version 3.6.0
=============

24 Feb 2012: :git:`3.6.0 <../3.6.0>`.

* ASE GUI translations added, available: da_DK, en_GB, es_ES.

* New function for making surfaces with arbitrary Miller indices with
  the smallest possible surface unit cell:
  ase.build.surface()

* New ase.lattice.bulk() function.  Will replace old
  ase.build.bulk() function.  The new one will produce a more
  natural hcp lattice and it will use experimental data for crystal
  structure and lattice constants if not provided explicitely.

* New values for ase.data.covalent_radii from Cordeo *et al.*.

* New command line tool: :ref:`cli` and tests based on it:
  abinit, elk, fleur, nwchem.

* New crystal builder for ase-gui

* Van der Waals radii in ase.data

* ASE's GUI (ase-gui) now supports velocities for both graphs and coloring

* Cleaned up some name-spaces:

  * ``ase`` now contains only :class:`~ase.Atoms` and
    :class:`~ase.atom.Atom`
  * ``ase.calculators`` is now empty


Version 3.5.1
=============

24 May 2011: :git:`3.5.1 <../3.5.1>`.

* Problem with parallel vibration calculations fixed:
  `Ticket #80 <https://trac.fysik.dtu.dk/projects/ase/ticket/80>`_.


Version 3.5.0
=============

13 April 2011: :git:`3.5.0 <../3.5.0>`.

* Improved EMT potential:  uses a
  :class:`~ase.neighborlist.NeighborList` object and is
  now ASAP_ compatible.

* :mod:`BFGSLineSearch <optimize.bfgslinesearch>` is now the default
  (``QuasiNewton==BFGSLineSearch``).

* There is a new interface to the LAMMPS molecular dynamics code.

* New :mod:`phonons` module.

* Van der Waals corrections for DFT, see GPAW_ usage.

* New :class:`~ase.io.bundletrajectory.BundleTrajectory` added.

* Updated GUI interface:

  * Stability and usability improvements.
  * Povray render facility.
  * Updated expert user mode.
  * Enabled customization of colours and atomic radii.
  * Enabled user default settings via :file:`~/.ase/gui.py`.

* :mod:`Database library <data>` expanded to include:

  * The s22, s26 and s22x5 sets of van der Waals bonded dimers and
    complexes by the Hobza group.
  * The DBH24 set of gas-phase reaction barrier heights by the Truhlar
    group.

* Implementation of the Dimer method.


.. _ASAP: http://wiki.fysik.dtu.dk/asap
.. _GPAW: https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdwcorrection.html


Version 3.4.1
=============

11 August 2010: :git:`3.4.1 <../3.4.1>`.