Dynaphopy

Latest version: v1.17.15

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1.17.0

Moved to phonopy 2.x API.
Dropped support for phonopy 1.x
Python 2.7.x still works but not tested anymore.
Fixed issue when reading LAMMPS trajectory file with triclinic unit cell.
Other minor improvements.

1.15.3

1.15

Force constants and force sets now are python classes
Added store phonon quasiparticle properties in yaml formatted file
Add support for seekpath to generate automatically the k-path if no path is specified
Other minor bug and fixes

1.14.5

Improved ADP calculation. Now ADP are calculated respect to the equilibrium positions in the MD.
The average positions are calculate taking in account the translation crystal symmetry.
Changed the normalization of the total power of the power spectra. Now the total power corresponds to the vibrational kinetic energy.

Minor changes in the API.
Minor changes in the DynaPhoPy script (user interface):
load_velocity -> load_data
save_velocity -> save_data

Other minor changes

1.14.3.1

Fix bug in MEM function that may produce a memory leak. (function returns NaN array)
Added support for multiple fitting functions (easily extensible): Lorentzian, Assimetric Lorentzian and Dumped harmonic oscillator functions available.
Added support for calculating FFT/correlation in GPU using CUDA c extension.
Added fitting to normal distribution in the atomic displacements analysis
Minor changes to the API
Other minor corrections and fixes

1.12.1

Fix error in determining the supercell size when generating harmonic trajectory from eigenvectors (--generate_trajectory)
Added support to read atomic velocities from LAMMPS output files instead of positions. This requires to change custom dump command in lammps input file from "x y z" to "vx vy vz". File type is detected automatically.
Other minor details.

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