Skip to content

Releases: abelcarreras/DynaPhoPy

Partial DoS / Thermal properties changes

26 May 03:48
Compare
Choose a tag to compare

Thermal properties included in interactive interface.
Partial DoS/power spectrum calculations.
Thermal properties can be calculated using partial DoS.
Power spectrum now is normalized by Boltzmann distribution instead of Bose-Einstein.
Added option to force DoS be normalized to one in the calculation of thermal properties.
General improvements and minor fixes.
Thermal properties directly calculated by phonopy are not displayed by default.

Commensurate points in MD supercell

28 Apr 02:09
Compare
Choose a tag to compare

Fixed energy correction in Internal energy and free energy
Added option (MD_commensurate) to use commensurate points MD supercell instead of phonopy cell
(only phonon dispersion relations and thermal properties)
Improved commensurate point check
Minor fixes and improvements

Thermal properties & other

19 Apr 12:40
Compare
Choose a tag to compare

Calculation of thermal properties from quasiparticles and MD
Generate a harmonic displacements for testing
Added function to generate MD input for VASP and LAMMPS from POSCAR cell
Fix the error in phonon occupancy calculation
Now fit temperature is calculated from phonon occupancy (using Bose-Einstein distribution instead of Maxwell Boltzmann)
Other minor improvements

Symmetry and ADP's

22 Feb 08:00
Compare
Choose a tag to compare

Now DynaPhoPy uses crystallographic symmetry to average equivalent q-points.
Degenerated phonons within a brach are averaged as well.
Use of symmetry can be deactivated by --no_symmetry option
Implemented calculation of anisotropic displacements parameters (--adp option)
Bugs and errors fixing related to hexagonal cells

Major release

03 Feb 09:53
Compare
Choose a tag to compare

Added asymmetric peaks fitting
speed improvement in getting atomic displacements
Added FFT as a method to calculate power spectrum (using numpy or fftw)
Internal API changes
Bug corrections.

Bug fix improvements

21 Jan 05:54
Compare
Choose a tag to compare

lattice vectors no longer need to be aligned in a certain orientation

1.5.3.2: Fixed lattice vectors problem reading from lammps trajectory for trig…

20 Jan 10:19
Compare
Choose a tag to compare

Solved issue related to lattice vectors when loading trajectories from LAMMPS

VC fix

05 Jan 03:35
Compare
Choose a tag to compare

Fixed: wave vector not read correctly when loading projected velocity VC.

Internal updates

15 Dec 09:51
Compare
Choose a tag to compare

Results now shown in eV units
Update interactive interface
Check if wave vector is commensurate point in the MD cell
Main API displaced from controller.py to init.py file
Other minor updates

Fixed velocity scaling error

29 Oct 05:29
Compare
Choose a tag to compare

Fixed a critical error in the new derivative calculation function that made an incorrect velocity scaling.