Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org : phonopy
Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels. It works with multiple DFT programs (VASP, VASP DFPT, Abinit, Pwscf, Siesta, Elk, FHI-aims, Wien2k) as sources of inter-atomic forces and uses finite displacement method and symmetry relations for calculating elements of dynamical matrix. It works for all crystal symmetries and provides (among others) phonon band structure, phonon DOS and partial-DOS, phonon thermal properties (free energy, heat capacity, and entropy), phonon group velocity, mean square displacements, irreducible representations of normal modes, quasi-harmonic approximation (thermal expansion, heat capacity at constant pressure), mode Grüneisen parameters, non-analytical-term correction (LO-TO splitting). It also provides Python API for use as a library.
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purl: pkg:conda/phonopy
License: BSD-3-Clause
Latest release: over 1 year ago
First release: about 6 years ago
Dependent packages: 9
Dependent repositories: 5
Last synced: 29 days ago
pyiron_atomistics 0.2.59
pyiron was initially developed in the Computational Materials Design department of Joerg Neugebau...60 versions - Latest release: over 1 year ago - 5 dependent packages - 21 dependent repositories - 23 stars on GitHub
pyiron 0.4.7
pyiron was initially developed in the Computational Materials Design department of Joerg Neugebau...53 versions - Latest release: over 1 year ago - 1 dependent package - 16 dependent repositories
atomman 1.4.7
atomMan: the Atomistic Manipulation Toolkit is a Python library for creating, representing, manip...16 versions - Latest release: over 1 year ago - 1 dependent package - 62 stars on GitHub
sumo 2.3.5
Sumo is a Python toolkit for plotting and analysis of ab initio solid-state calculation data, bui...16 versions - Latest release: over 1 year ago - 1 dependent package - 141 stars on GitHub
phono3py 2.4.1
This software calculates phonon-phonon interaction and related properties using the supercell app...15 versions - Latest release: over 1 year ago - 87 stars on GitHub
phonolammps 0.9.0
Calculate the 2nd order force constants using phonopy and LAMMPS.12 versions - Latest release: over 1 year ago - 53 stars on GitHub
dynaphopy 1.17.13
Software to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) usin...16 versions - Latest release: about 2 years ago - 1 dependent package - 77 stars on GitHub
atomate 1.0.3
atomate is a software for computational materials science that contains pre-built workflows to co...10 versions - Latest release: over 2 years ago - 219 stars on GitHub
asr 0.4.1
Recipes for calculating material properties1 version - Latest release: about 3 years ago - 27 stars on GitLab.com