Changelog for python-ase-3.16.0-6.1.noarch.rpm :
Wed Mar 21 13:00:00 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 13:00:00 2017 thod_AATTgmx.de
- Remove compiled optimized files

Sun Nov 12 13:00:00 2017 thod_AATTgmx.de
- Combined python2/3 version

Sat Oct 14 14:00:00 2017 thod_AATTgmx.de
- Update to ase 3.15.0

Fri Jul 10 14:00:00 2015 alinm.elenaAATTgmail.com
- initial commit