Releases | Open Source Science

https://github.com/abelcarreras/dynaphopy - add compatibility with numpy 2.0

removed old deprecated python C API's

- Python
Published by abelcarreras over 1 year ago

https://github.com/abelcarreras/dynaphopy -

- Python
Published by abelcarreras over 2 years ago

https://github.com/abelcarreras/dynaphopy - Updated to phonopy 2.x

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.

- Python
Published by abelcarreras over 5 years ago

https://github.com/abelcarreras/dynaphopy -

- Python
Published by abelcarreras about 8 years ago

https://github.com/abelcarreras/dynaphopy - yaml and autobands

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

- Python
Published by abelcarreras over 8 years ago

https://github.com/abelcarreras/dynaphopy - Improved ADP and equilibrium atomic position calculations

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): loadvelocity -> loaddata savevelocity -> savedata

Other minor changes

- Python
Published by abelcarreras almost 9 years ago

https://github.com/abelcarreras/dynaphopy - CUDA, multiple fitting functions and bug fixes

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

- Python
Published by abelcarreras about 9 years ago

https://github.com/abelcarreras/dynaphopy - Reading atomic velocity from LAMMPS files

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.

- Python
Published by abelcarreras over 9 years ago

https://github.com/abelcarreras/dynaphopy - Memory mapping on disk

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.

- Python
Published by abelcarreras over 9 years ago

https://github.com/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.

- Python
Published by abelcarreras almost 10 years ago

https://github.com/abelcarreras/dynaphopy - 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

- Python
Published by abelcarreras almost 10 years ago

https://github.com/abelcarreras/dynaphopy - 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

- Python
Published by abelcarreras almost 10 years ago

https://github.com/abelcarreras/dynaphopy - 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