Changelog for python3-ase-3.17.0-25.3.noarch.rpm :

* Mon Nov 12 2018 thod_AATTgmx.de- Update to ase 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 calculator for OpenMX. - Updated the Castep calculator - Espresso and dftb now support the BandStructure machinery
* 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. - 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: - ase.db.core.Database.write() method now takes a id that allows you to overwrite an existing row. - ase.db.core.Database.update() can now update the Atoms and the data parts of a row. - ase.db.core.Database.update() method will no longer accept a list of row ID’s as the first argument. - 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.
* Sat Jun 09 2018 thod_AATTgmx.de- Update to ase 3.16.2
* Fix unit tests failing due to flask module
* Fix two less commonly reported issues with trajectory files: 1) writing trajectories on bigendian architectures 2) opening a trajectory in append mode and then writing images with different headers
* 3.16.1 -> 3.16.2: Remove build files
* Wed Mar 21 2018 thod_AATTgmx.de- Update to ase 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” function now accepts identifiers for molecules in the G2 dataset.
* Interface for the CRYSTAL * 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:
* Bug fixed in the ase.phonons.Phonons.symmetrize() method when using an even number of repeats.
* Sat Nov 18 2017 thod_AATTgmx.de- Remove compiled optimized files
* Sun Nov 12 2017 thod_AATTgmx.de- Combined python2/3 version
* Sat Oct 14 2017 thod_AATTgmx.de- Update to ase 3.15.0
* Fri Jul 10 2015 alinm.elenaAATTgmail.com- initial commit