{"id":27423116,"url":"https://github.com/jarvist/julia-phonons","last_synced_at":"2025-07-30T17:14:53.766Z","repository":{"id":150446032,"uuid":"41443732","full_name":"jarvist/Julia-Phonons","owner":"jarvist","description":"Julia codes to play with Phonons","archived":false,"fork":false,"pushed_at":"2018-11-07T13:38:59.000Z","size":309,"stargazers_count":24,"open_issues_count":3,"forks_count":11,"subscribers_count":4,"default_branch":"master","last_synced_at":"2025-04-14T10:52:28.710Z","etag":null,"topics":["phonons","phonopy"],"latest_commit_sha":null,"homepage":null,"language":"Julia","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/jarvist.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2015-08-26T18:49:15.000Z","updated_at":"2025-02-22T13:16:22.000Z","dependencies_parsed_at":"2023-04-21T11:01:15.933Z","dependency_job_id":null,"html_url":"https://github.com/jarvist/Julia-Phonons","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/jarvist/Julia-Phonons","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jarvist%2FJulia-Phonons","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jarvist%2FJulia-Phonons/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jarvist%2FJulia-Phonons/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jarvist%2FJulia-Phonons/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/jarvist","download_url":"https://codeload.github.com/jarvist/Julia-Phonons/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/jarvist%2FJulia-Phonons/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":267908135,"owners_count":24164341,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-07-30T02:00:09.044Z","response_time":70,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["phonons","phonopy"],"created_at":"2025-04-14T10:44:49.754Z","updated_at":"2025-07-30T17:14:53.683Z","avatar_url":"https://github.com/jarvist.png","language":"Julia","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Julia-Phonons\n\nCodes to play with Phonons, as output from Phonopy, in Julia.\n\n![MAPI Phonon decomposition](plot-mode-decomposition/MAPI_mode.png)\nPer atom energy-mode decomposition.\n\nA work in progress.\n\nThese codes read a `mesh.yaml` from a Phonopy calculation (Gamma only, save the eigenvectors); and a \nVASP POSCAR file on this structure, to collect coordinate and atom information.\n\n## Using this\n\nBeware - Dragons!\n\n* First do a standard `Phonopy` calculation pipeline, to get your `FORCE_SETS` etc.,\nthen output the Eigenvectors to your `mesh.yaml`.\n\n* The animation part of this package assumes that the mode is at Gamma, but\n(touch wood), the Inverse Participation Ratio and Atomic decomposition by\nenergy and displacement should also work when there's a complex phase factor,\nBUT THIS IS AS YET UNTESTED.\n\nTo generate a Gamma point Eigenvectors file, your `Phonopy` input should\ncontain something like:\n```\nDIM = 2 2 2\nFC_SYMMETRY = 1\nMP = 1 1 1\n\nEIGENVECTORS=.TRUE.\n```\n\nThen take your `POSCAR` and `mesh.yaml`, put them in a suitable directory with\nthese codes, and then edit  `phonopy_projector.jl` to do something useful with\nthem.\n\n## Features\n\n- [x] 'Animated' .xyz files, with or without supercell expansion.\n  * ((I recommend `Pymol` to visualise, with `set grid_mode,1` and  `show\n    spheres` ))\n- [x] Decomposition to individual atoms, norm of Energy or Displacement weighted phonon eigenvectors\n- [x] Decomposition to atom type, for generating %fractional contribution of structure to phonon modes\n- [x] Inverse Participation Ratio (IPR) of the mode by Energy and Displacement, as\n  a localisation metric.\n- [x] 'Conflation' animation of multiple modes, with the relative harmonies being displayed\n- [x] Generates a synchronised audio-track 'warble' for the relative harmonies of the conflation: https://www.youtube.com/watch?v=7UoPgFJcRoI\n\n## Future plans\n\n- [ ] Symmetry / mode analysis\n- [ ] Maybe with these exciting new 'distortion antisymmetry' ideas: http://dx.doi.org/10.1038/ncomms9818\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjarvist%2Fjulia-phonons","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjarvist%2Fjulia-phonons","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjarvist%2Fjulia-phonons/lists"}