Releases: abelcarreras/DynaPhoPy
Partial DoS / Thermal properties changes
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
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
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
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
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
lattice vectors no longer need to be aligned in a certain orientation
1.5.3.2
Solved issue related to lattice vectors when loading trajectories from LAMMPS
VC fix
Fixed: wave vector not read correctly when loading projected velocity VC.
Internal updates
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
Fixed a critical error in the new derivative calculation function that made an incorrect velocity scaling.