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# Release notes

## Git master branch

master.

- No changes yet

## Version 3.19.0

16 December 2019: 3.19.0

General changes:

- `ase.build.bulk()` now supports elements with tetrahedral and rhombohedral attices.
- The `rank` and `size` constants from the `ase.parallel` module have been deprecated. Use `world.rank` and `world.size` instead (and `from ase.parallel import world`).
- `atoms.set_masses('most_common')` now sets the masses of each element according to most common isotope as stored in `ase.data.atomic_masses_common`.
- `ase.utils.parsemath` added to utils. This module parses simple mathematical expressions and returns their numerical value.
- Plotting functions (such as band structure, EOS, …) no longer show the figure by default.
- `Atoms` constructor now accepts `velocities` as keyword.
- Documentation: New set of introductory ASE tutorials.
- More detailed output of `ase info --formats`.
- For completeness, `ase.lattice` now also supports the 1D Bravais lattice.

Algorithms:

- Added `DiffusionCoefficient` so one can calculate atom/molecule mobility from trajectory as a function of time.
- Added general linear parametric constraints `ase.constraints.FixParametricRelations`, `ase.constraints.FixScaledParametricRelations`, and `ase.constraints.FixCartesianParametricRelations` to `ase.constraints`. These constraints are based off the work in: https://arxiv.org/abs/1908.01610, and allows for the positions and cell of a structure to be optimized in a reduced parameter space.
- Added `ase.build.graphene()` for building graphene monolayers.
- Added `ase.md.switch_langevin` module for thermodynamic integration via MD simulations.
- Implemented “dynamic” or “ideal gas” contribution from atomic momenta to stress tensor Use `<ase.Atoms.get_stress>()`, e.g., `atoms.get_stress(include_ideal_gas=True)`.

Calculators:

- Added `Q-Chem` calculator.
- Added `Psi4` calculator.
- Added `DemonNano` calculator.
- Added `OpenKIM` calculator, a special calculator for OpenKim models.
- Gulp calculator now provides stress tensor.
- The `NWChem` calculator has been completely rewritten, and now supports DFT, SCF (Hartree Fock), MP2, CCSD, and TCE calculations with gaussian-type orbitals. The calculator also now supports plane-wave calculations, including band structure calculations through ASE’s `BandStructure` utilities. To facilitate these changes, the format of the calculator keywords has been changed. Please read the updated `NWChem` calculator documentation for more details.
- `Siesta` calculator refactored. The Siesta calculator now supports the band structure machinery. There is only a single Siesta calculator now covering all versions of Siesta, consistently with other ASE calculators.
- Added `mixing` module for the linear combination of arbitrary `calculators`.
- New `ase.calculators.idealgas.IdealGas` calculator for non-interacting atoms. The calculator does nothing. This can be useful for testing.
- `EMT` calculator now support atom-specific energies as per `atoms.get_energies()`.

I/O:

- Read and write support for RMCProfile (rmc6f) file format.
- Write support for Materials Studio xtd files.
- More efficient storage of the “data” part of rows in the `ase.db` database. NumPy arrays are now stored in binary format instead of as text thereby using approximately a factor of two less space when storing numbers of `np.float64`.
- The `pov` module can now render high-order bonds.
- `Atoms` now provides the general-purpose JSON mechanism from `ase.io.jsonio`.
- Added `ase.data.pubchem` module to search for structures in the PubChem database.

GUI:

- It is now possible to copy and paste atoms: The “add atoms” function (Ctrl+A) will suggest the atoms in the current selection by default.

## Version 3.18.2

15 December 2019: 3.18.2

- Fix an issue with the binary package (wheel) of 3.18.1. No bugfixes as such.

## Version 3.18.1

20 September 2019: 3.18.1

- Multiple bugfixes. Most importantly, deprecate `atoms.cell.pbc` in order to avoid complexities from dealing with two ways of manipulating this piece of information. Use `atoms.pbc` instead; this works the same as always. Also, the `Cell` object now exposes almost the entire `ndarray` interface. For a list of smaller bugfixes, see the git log.

## Version 3.18.0

19 July 2019: 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:

      for conv in opt.irun(fmax=0.05):
          print('hello')

  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.

- The `NeighborList` now uses kdtree from Scipy for improved performance. It also uses Minkowsky reduction to improve performance for unusually shaped cells.

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.

## Version 3.17.0

12 November 2018: 3.17.0

General changes:

- `atoms.symbols` is now an array-like object which works like a view of `atoms.numbers`, but based on chemical symbols. This enables convenient shortcuts such as `mask = atoms.symbols == 'Au'` or `atoms.symbols[4:8] = 'Mo'`.
- Test suite now runs in parallel.
- New `DOS` object for representing and plotting densities of states.
- Neighbor lists can now `get connectivity matrices`.
- ase convert now provides options to execute custom code on each processed image.
- `Phonons` class now uses the `DOS` and `BandStructure` machinery.
- Positions and velocities can now be initialized from phononic force constant matrix; see `PhononHarmonics()`.

Algorithms:

- New Gaussian Process (GP) regression optimizer (`GPMin`). Check out this performance test.
- New filter for lattice optimization, `ExpCellFilter`, based on an exponential reformulation of the degrees of freedom pertaining to the cell. This is probably significantly faster than `UnitCellFilter`.
- `UnitCellFilter` now supports scalar pressure and hydrostatic strain.
- Compare if two bulk structure are symmetrically equivalent with `SymmetryEquivalenceCheck`.
- `NEB` now supports a boolean keyword, `dynamic_relaxation`, which will freeze or unfreeze images according to the size of the spring forces so as to save force evaluations. Only implemented for serial NEB calculations.
- Writing a trajectory file from a parallelized `NEB` calculation is now much simpler. Works the same way as for the serial case.
- New `FixCom` constraint for fixing center of mass.

Calculators:

- Added `ase.calculators.qmmm.ForceQMMM` force-based QM/MM calculator.
- Socked-based interface to certain calculators through the `socketio` module: Added support for communicating coordinates, forces and other quantities over sockets using the i-PI protocol. This removes the overhead for starting and stopping calculators for each geometry step. The calculators which best support this feature are Espresso, Siesta, and Aims.
- Added calculator for `OpenMX`.
- Updated the `Castep` calculator as well as the related I/O methods in order to be more forgiving and less reliant on the presence of a CASTEP binary. The `castep_keywords.py` file has been replaced by a JSON file, and if its generation fails CASTEP files can still be read and written if higher tolerance levels are set for the functions that manipulate them.
- `Espresso` and `dftb` now support the `BandStructure` machinery including improved handling of kpoints, `get_eigenvalues()`, and friends.

I/O:

- CIF reader now parses fractional occupancies if present. The GUI visualizes fractional occupancies in the style of Pacman.
- Support for downloading calculations from the Nomad archive. Use `ase nomad-get nmd://<uri> ...` to download one or more URIs as JSON files. Use the `ase.nomad` module to download and work with Nomad entries programmatically. `nomad-json` is now a recognized IO format.
- Sequences of atoms objects can now be saved as animations using the mechanisms offered by matplotlib. `gif` and `mp4` are now recognized output formats.

Database:

- The `ase.db.core.Database.write()` method now takes a `id` that allows you to overwrite an existing row.

- The `ase.db.core.Database.update()` can now update the Atoms and the data parts of a row.

- The `ase.db.core.Database.update()` method will no longer accept a list of row ID’s as the first argument. Replace this:

      db.update(ids, ...)

  with:

      with db:
          for id in ids:
              db.update(id, ...)

- New `--show-keys` and `--show-values=...` options for the ase db command line interface.

- Optimized performance of ase db, with enhanced speed of queries on key value pairs for large SQLite (.db) database files. Also, The ase db server (PostgreSQL) backend now uses native ARRAY and JSONB data types for storing NumPy arrays and dictionaries instead of the BYTEA datatype. Note that backwards compatibility is lost for the postgreSQL backend, and that postgres version 9.4+ is required.

GUI:

- Added callback method `ase.gui.gui.GUI.repeat_poll()` to the GUI. Useful for programmatically updating the GUI.
- Improved error handling and communication with subprocesses (for plots) in GUI.
- Added Basque translation.
- Added French translation.

## Version 3.16.2

4 June 2018: 3.16.2

- Fix test failure for newer versions of flask due to error within the test itself. Fix trajectory format on bigendian architectures. Fix issue with trajectory files opened in append mode where header would not be written correctly for images with different length, atomic species, boundary conditions, or constraints.

## Version 3.16.0

21 March 2018: 3.16.0

- New linear-scaling neighbor list available as a function `neighbor_list()`.

- Castep calculator: option for automatic detection of pseudopotential files from a given directory (castep_pp_path); support for GBRV pseudopotential library; updated outfile parsing to comply with CASTEP 18.1.

- New LAMMPS calculator LAMMPSlib utilizing the Python bindings provided by LAMMPS instead of file I/O. Very basic calculator but can serve as base class for more sophisticated ones.

- Support for µSTEM xtl data format.

- New scanning tunnelling spectroscopy (STS) mode for `STM` simulations.

- New method, `get_angles()`, for calculating multiple angles.

- New `ase reciprocal` command for showing the 1. Brilluin zone, k-points and special points.

- New `ase convert` command for converting between file formats.

- Improved XRD/SAXS module: `ase.utils.xrdebye`.

- New cell editor for the GUI.

- Improved “quick info” dialog in the GUI. The dialog now lists results cached by the calculator.

- The “add atoms” dialog now offers a load file dialog as was the case before the tkinter port. It also provides a chooser for the G2 dataset.

- Interface for the `CRYSTAL <ase.calculators.crystal` code has been added.

- The `ase.dft.bandgap.bandgap()` function used with `direct=True` will now also consider spin-flip transitions. To get the spin-preserving direct gap (the old behavior), use:

      min(bandgap(..., spin=s, direct=True) for s in [0, 1])

- Bug fixed in the `ase.phonons.Phonons.symmetrize()` method when using an even number of repeats.

## Version 3.15.0

28 September 2017: 3.15.0

- If you are running your Python script in `parallel` then by default, `ase.io.read()` and `ase.io.iread()` will read on the master and broadcast to slaves, and `ase.io.write()` will only write from master. Use the new keyword `parallel=False` to read/write from the individual slaves.
- New `ase find` command for finding atoms in files.
- Added `Espresso` calculator for Quantum ESPRESSO in module `ase.calculators.espresso`.
- The `ase.dft.kpoints.get_special_points()` function has a new call signature: Before it was `get_special_points(lattice, cell)`, now it is `get_special_points(cell, lattice=None)`. The old way still works, but you will get a warning.
- The `ase.dft.dos.DOS` object will now use linear tetrahedron interpolation of the band-structure if you set `width=0.0`. It’s slow, but sometimes worth waiting for. It uses the `ase.dft.dos.linear_tetrahedron_integration()` helper function.
- `ase.io.read()` can now read QBox output files.
- The `ase.calculators.qmmm` module can now also use Turbomole and `DFTB+` as the QM part.
- New Surface adsorption study using the ASE database tutorial.
- `ase.gui`: Improved atom colouring options; support the Render Scene (povray) and Ctrl+R rotation features again; updated German and Chinese translations.
- Get the `Spacegroup` object from an `Atoms` object with the new `ase.spacegroup.get_spacegroup()` function.

## Version 3.14.1

28 June 2017: 3.14.1.

- Calling the `ase.dft.bandgap.bandgap()` function with `direct=True` would return band indices that were off by one. Fixed now.

## Version 3.14.0

20 June 2017: 3.14.0.

- Python 2.6 no longer supported.

- The command-line tools ase-??? have been replaced by a single ase command with sub-commands (see Command line tool). For help, type:

      $ ase --help
      $ ase sub-command --help

- The old ase-build command which is now called ase build will no longer add vacuum by default. Use `ase build -V 3.0` to get the old behavior.

- All methods of the `Atoms` object that deal with angles now have new API’s that use degrees instead of radians as the unit of angle (`get_angle()`, `set_angle()`, `get_dihedral()`, `set_dihedral()`, `rotate_dihedral()`, `rotate()`, `euler_rotate()`).

  The old way of calling these methods works as always, but will give you a warning. Example:

      >>> water.get_angle(0, 1, 2)  # new API
      104.52
      >>> water.get_angle([0, 1, 2])  # old API
      /home/jensj/ase/ase/atoms.py:1484: UserWarning: Please use new API (which will return the angle in degrees): atoms_obj.get_angle(a1,a2,a3)*pi/180 instead of atoms_obj.get_angle([a1,a2,a3])
      1.8242181341844732

  Here are the changes you need to make in order to get rid of warnings:

  Old API:

      >>> a1 = atoms.get_angle([0, 1, 2])
      >>> atoms.set_angle([0, 1, 2], pi / 2)
      >>> a2 = atoms.get_dihedral([0, 1, 2, 3])
      >>> atoms.set_dihedral([0, 1, 2, 3], pi / 6)
      >>> atoms.rotate_dihedral([0, 1, 2, 3], 10.5 * pi / 180)
      >>> atoms.rotate('z', pi / 4)
      >>> atoms.rotate_euler(phi=phi, theta=theta, psi=psi)

  New API:

      >>> a1 = atoms.get_angle(0, 1, 2) * pi / 180
      >>> atoms.set_angle(0, 1, 2, angle=90)
      >>> a2 = atoms.get_dihedral(0, 1, 2, 3) * pi / 180
      >>> atoms.set_dihedral(0, 1, 2, 3, angle=30)
      >>> atoms.rotate_dihedral(0, 1, 2, 3, angle=10.5)
      >>> atoms.rotate(45, 'z')
      >>> atoms.euler_rotate(phi=phi * 180 / pi,
      ...                    theta=theta * 180 / pi,
      ...                    psi=psi * 180 / pi)

- The web-interface to the `ase.db` module now uses Bootstrap and looks much nicer. Querying the database is also much easier. See https://cmrdb.fysik.dtu.dk for an example.

- The PostgreSQL backend for `ase.db` can now contain more than one ASE database.

- An ASE database can now have Metadata describing the data. Metadata is a dict with any of the following keys: `title`, `key_descriptions`, `default_columns`, `special_keys` and `layout`.

- `ase.data.atomic_masses` has been updated to IUPAC values from 2016. Several elements will now have different weights which will affect dynamic calculations. The old values can be recovered like this:

      >>> from ase.data import atomic_masses_legacy
      >>> atoms.set_masses(atomic_masses_legacy[atoms.numbers])

- New `ase.data.isotopes.download_isotope_data()` function for getting individual isotope masses from NIST.

- New `ase.eos.calculate_eos()` helper function added.

- Added DeltaCodesDFT data: `ase.collections.dcdft`.

- `ase.gui` can now load and display any sequence of `Atoms` objects; it is no longer restricted to sequences with a constant number of atoms or same chemical composition.

- Trajectory files can now store any sequence of `Atoms` objects. Previously, atomic numbers, masses, and constraints were only saved for the first image, and had to apply for all subsequent ones.

- Added calculator interface for DMol3.

- Added calculator interface for GULP.

- Added file formats .car, .incoor, and .arc, related to DMol3.

- New function for interpolating from Monkhors-Pack sampled values in the BZ to arbitrary points in the BZ: `ase.dft.kpoints.monkhorst_pack_interpolate()`.

- New band-structure command for the ase Command line tool.

- Two new functions for producing chemical formulas: `ase.utils.formula_hill()` and `ase.utils.formula_metal()`.

- The `ase.dft.bandgap.get_band_gap()` function is now deprecated. Use the new one called `ase.dft.bandgap.bandgap()` (it’s more flexible and returns also band indices).

- New `Viewer for Jupyter notebooks`.

## Version 3.13.0

7 February 2017: 3.13.0.

- The default unit-cell when you create an `Atoms` object has been changed from `[[1,0,0],[0,1,0],[0,0,1]]` to `[[0,0,0],[0,0,0],[0,0,0]]`.
- New `ase.Atoms.number_of_lattice_vectors` attribute equal to, big surprise, the number of non-zero lattice vectors.
- The `ase.Atoms.get_cell()` method has a new keyword argument `complete`. Use `atoms.get_cell(complete=True)` to get a complete unit cell with missing lattice vectors added at right angles to the existing ones. There is also a function `ase.geometry.complete_cell()` that will complete a unit cell.
- `graphene_nanoribbon()` no longer adds 2.5 Å of vacuum by default.
- All functions that create molecules, chains or surfaces (see the `ase.build` module) will no longer add “dummy” lattice vectors along the non-periodic directions. As an example, the surface functions will generate unit cells of the type `[[a1,a2,0],[b1,b2,0],[0,0,0]]`. In order to define all three lattice vectors, use the `vacuum` keyword that all of the 0-d, 1-d and 2-d functions have or, equivalently, call the `center()` method.
- Many of the surface generating functions have changed their behavior when called with `vacuum=None` (the default). Before, a vacuum layer equal to the interlayer spacing would be added on the upper surface of the slab. Now, the third axis perpendicular to the surface will be undefined (`[0, 0, 0]`). Use `vacuum=<half-the-interlater-distance>` to get something similar to the old behavior.
- New `ase.geometry.is_orthorhombic()` and `ase.geometry.orthorhombic()` functions added.
- `ase.gui` now works on Python 3.
- NEB-tools class has been renamed to `NEBTools`.
- `Optimizers` now try force-consistent energies if possible (instead of energies extrapolated to 0.0 K).

## Version 3.12.0

24 October 2016: 3.12.0.

- New `ase.constraints.ExternalForce` constraint.
- Updated `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 `ase.calculators.checkpoint` module. Adds restart and rollback capabilities to ASE scripts.
- Two new flawors of `NEB` calculations have been added: `method='eb'` and `method='improvedtangent'`.
- `ase.io.write()` can now write XSD files.
- Interfaces for deMon, Amber and ONETEP added.
- New Tools for defect calculations tutorial and new super-cell functions: `get_deviation_from_optimal_cell_shape()`, `find_optimal_cell_shape()`, `make_supercell()`.
- New `BandStructure` object. Can identify special points and create nice plots.
- Calculators that inherit from `ase.calculators.calculator.Calculator` will now have a `band_structure()` method that creates a `BandStructure` object.
- Addition to `geometry` module: `crystal_structure_from_cell()`.
- New functions in `ase.dft.kpoints` module: `parse_path_string()`, `labels_from_kpts()` and `bandpath()`.
- Helper function for generation of Monkhorst-Pack samplings and BZ-paths: `ase.calculators.calculator.kpts2ndarray()`.
- Useful class for testing band-structure stuff: `ase.calculators.test.FreeElectrons`.
- The `cell` attribute of an `Atoms` object and the `cell` keyword for the `Atoms` constructor and the `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 `get_cell_lengths_and_angles()` method.
- Galician translation of ASE’s GUI.
- Two new preconditioned structure optimizers available. See `ase.optimize.precon`.
- Trajectory files now contain information about the calculator and also information from an optimizer that wrote the trajectory.

## Version 3.11.0

10 May 2016: 3.11.0.

- Special \(\mathbf{k}\)-points from the [Setyawan-Curtarolo] paper was added: `ase.dft.kpoints.special_points`.
- New `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 `ase.eos`
  - `ase.calculators.neighborlist` moved to `ase.neighborlist`
  - `ase.lattice.spacegroup` moved to `ase.spacegroup`
- The `InfraRed` that used to be in the `ase.infrared` or `ase.vibrations.infrared` modules is now called `Infrared` and should be imported from the `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 `Atoms` objects are now in the new `ase.build` module. The remaining functions have been moved to the new `ase.geometry` module.
- The `ase.lattice.bulk()` function has been moved to `ase.build.bulk()`.
- Two new functions: `cell_to_cellpar()` and `cellpar_to_cell()`.
- We can now `read()` and `write()` magres files.
- `NEB` improvement: calculations for molecules can now be told to minimize ratation and translation along the path.

## Version 3.10.0

17 Mar 2016: 3.10.0.

- PickleTrajectory files can no longer be used. See Converting old PickleTrajectory files to new Trajectory files.
- New iterator function `ase.io.iread()` for iteratively reading Atoms objects from a file.
- The `ase.io.read()` function and command-line tools can now read `.gz` and `.bz2` compressed files.
- Two new decorators `parallel_function()` and `parallel_generator()` added.
- Source code moved to https://gitlab.com/ase/ase.
- Preliminary `ase.calculators.qmmm` module.
- Improved `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 `read()` and `write()` JSV files.
- New `ase.dft.kpoints.get_special_points()` function.
- New `ase.geometry.get_duplicate_atoms()` function for finding and removing atoms on top of each other.
- New: A replacement `Siesta` calculator was implemented. It closely follows the `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: 3.9.1.

- Added function for finding maximally-reduced Niggli unit cell: `ase.build.niggli_reduce()`.
- Octopus interface added (experimental).

## Version 3.9.0

28 May 2015: 3.9.0.

- Genetic algorithm implemented; `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 `ase.lattice.bulk` function can now build the Wurtzite structure.
- The `ase.utils.timing.Timer` was moved from GPAW to ASE.
- New `ase.db` module.
- New functions: `ase.build.fcc211()` and `ase.visualize.mlab.plot()`.
- New `Atoms` methods: `ase.Atoms.get_distances()` and `ase.Atoms.get_all_distances()`.
- Bash completion can now be enabled.
- Preliminary support for Python 3.
- Wrapping: new `ase.Atoms.wrap()` method and `ase.geometry.wrap_positions()` function. Also added `wrap=True` keyword argument to `ase.Atoms.get_scaled_positions()` that can be used to turn off wrapping.
- New improved method for initializing NEB calculations: `ase.neb.NEB.interpolate()`.
- New pickle-free future-proof trajectory file format added: The TrajectoryReader and TrajectoryWriter objects.
- We can now do Phase diagrams and Pourbaix diagrams.
- New `ase.build.mx2()` function for 1T and 2H metal dichalcogenides and friends.
- New `ase.dft.bandgap.get_band_gap()` function
- `CP2K` interface.

## Version 3.8.0

22 October 2013: 3.8.0.

- ASE’s `gui` renamed from `ag` to `ase-gui`.
- New STM module.
- Python 2.6 is now a requirement.
- The old `ase.build.bulk` function is now deprecated. Use the new one instead (`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: 3.7.0.

- ASE’s GUI can now be configured to be more friendly to visually impaired users: High contrast settings.
- The `ase.neb.NEB` object now accepts a list of spring constants.
- Important backwards incompatible change: The `ase.build.surface()` function now returns a right-handed unit cell.
- Mopac, NWChem and Gaussian interfaces and EAM potential added.
- New `set_initial_charges()` and `get_initial_charges()` methods. The `get_charges()` method will now ask the calculator to calculate the atomic charges.
- The Calculator interface proposal has been implemented and 6 ASE calculators are now based on the new base classes.
- ASE now runs on Windows and Mac.
- Constrained minima hopping (global optimization) added to ASE.

## Version 3.6.0

24 Feb 2012: 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: Command line tool 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 `Atoms` and `Atom`
  - `ase.calculators` is now empty

## Version 3.5.1

24 May 2011: 3.5.1.

- Problem with parallel vibration calculations fixed.

## Version 3.5.0

13 April 2011: 3.5.0.

- Improved EMT potential: uses a `NeighborList` object and is now ASAP compatible.
- `ase.optimize.BFGSLineSearch>` is now the default (`QuasiNewton==BFGSLineSearch`).
- There is a new interface to the LAMMPS molecular dynamics code.
- New `ase.phonons` module.
- Van der Waals corrections for DFT, see GPAW usage.
- New `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 `~/.ase/gui.py`.
- `Database library` 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.

## Version 3.4.1

11 August 2010: 3.4.1.

Documentation v: 3.19.0

Versions
  3.20.0b1 (development)
  3.19.0 (latest stable)