{"id":18708982,"url":"https://github.com/abelcarreras/phonolammps","last_synced_at":"2025-08-19T21:31:28.494Z","repository":{"id":57452335,"uuid":"116935710","full_name":"abelcarreras/phonolammps","owner":"abelcarreras","description":"LAMMPS interface for phonon calculations using 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version](https://badge.fury.io/py/phonoLAMMPS.svg)](https://badge.fury.io/py/phonoLAMMPS)\n[![Downloads](http://pepy.tech/badge/phonolammps)](http://pepy.tech/project/phonolammps)\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3940625.svg)](https://doi.org/10.5281/zenodo.3940625)\n\n\nphonoLAMMPS\n===========\nCalculate the harmonic interatomic force constants using phonopy and LAMMPS.  \nOnline manual: https://phonolammps.readthedocs.io\n\nMain features\n-------------\n- Command line interface (phonopy like style)\n- Python API fully compatible with phonopy\n- Use of official LAMMPS python interface\n- Simple and easy to use\n- Finite temperature force constants using DynaPhoPy\n\nRequirements\n------------\n- python 2.7.x/3.x\n- numpy\n- phonopy (https://atztogo.github.io/phonopy/)\n- LAMMPS python interface (https://lammps.sandia.gov/doc/Python_library.html)\n\nOptional requirements for phonon band structure preview\n-------------------------------------------------------\n- matplotlib\n- seekpath (https://github.com/giovannipizzi/seekpath)\n\nOptional requirements for finite temperature FC calculations\n------------------------------------------------------------\n- DynaPhoPy (https://github.com/abelcarreras/DynaPhoPy)\n\nOptional requirements for tinker\n------------------------------------------------------------\n- Tinker testgrad (https://dasher.wustl.edu/tinker/)\n\n\nInstallation instructions\n--------------------------\n\n1) From source code\n```\n# python setup.py install --user --prefix=\n```\n\n2) From PyPI repository\n\n```\n# pip install phonoLAMMPS --user\n```\n\nFor convenience, you may want to copy (or link) the files inside scripts\nfolder to a location included in $PATH environment variable\n\nCommand line interface\n----------------------\nphonoLAMMPS has a similar interface to phonopy to allow to easily\ncalculate the 2nd order force constants and generate the crystal unitcell\nfrom a LAMMPS input file in VASP/POSCAR format. All outputs\nare fully compatible and ready to use in phonopy calculations.\nAlso features a quick preview of the phonon\nband structure (requires seekpath). \n\n```\n# phonolammps in.lammps --dim 2 2 2 -c POSCAR_unitcell -p\n```\nAdditionally phonoLAMMPS allows to easily calculate finite temperature force constants \nfrom molecular dynamics by quasiparticle theory (requires dynaphopy).\n```\n# phonolammps in.lammps --dim 2 2 2  -c POSCAR_unitcell -p -t 300       (at 300 K)\n```\nThe obtained *FORCE_CONSTANTS* and *POSCAR_unitcell* can be used in phonopy using \n**--readfc** option for more advanced calculations.\n ```\n# phonopy --dim=\"2 2 2\" --readfc -c POSCAR_unitcell band.conf\n```\n\nPython API \n----------\nSimple python API fully compatible with phonopy.\n\n```\nfrom phonolammps import Phonolammps\nfrom phonopy import Phonopy\n\nphlammps = Phonolammps('in.lammps',\n                       supercell_matrix=[[3, 0, 0],\n                                         [0, 3, 0],\n                                         [0, 0, 3]])\n\nunitcell = phlammps.get_unitcell()\nforce_constants = phlammps.get_force_constants()\nsupercell_matrix = phlammps.get_supercell_matrix()\n\nphonon = Phonopy(unitcell,\n                 supercell_matrix)\n\nphonon.set_force_constants(force_constants)\nphonon.set_mesh([20, 20, 20])\n\nphonon.set_total_DOS()\nphonon.plot_total_DOS().show()\n\nphonon.set_thermal_properties()\nphonon.plot_thermal_properties().show()\n```\n\nContact info\n---------------------------------------------------------\nAbel Carreras\n\u003cbr\u003eabelcarreras83@gmail.com\n\nDonostia International Physics Center (DIPC)\n\u003cbr\u003eDonostia-San Sebastian (Spain)","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabelcarreras%2Fphonolammps","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fabelcarreras%2Fphonolammps","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fabelcarreras%2Fphonolammps/lists"}