Dynaphopy

Latest version: v1.17.15

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1.12

Added new feature to use memory mapped on disk for most heavy arrays. RAM memory consumption decreases considerably but calculation is slower.
Added new feature to calculate the full power spectrum projected into one atom (no eigenvector necessary). Also works for DOS and thermal properties calculation.
Changed trapezoidal integration (using numpy) to Simpson integration (using scipy) along all the code.
Many bugs fixed including:
- Force constants are no longer necessary to compute full power spectrum
- Wrong results when also request "wave vector projected power spectrum" and "peak analysis" together in the same run.

1.11

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.

1.10

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

1.9

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

1.7

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

1.6

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.

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