{"id":17204212,"url":"https://github.com/jageo/ir","last_synced_at":"2025-04-13T21:21:03.626Z","repository":{"id":62571702,"uuid":"101991065","full_name":"JaGeo/IR","owner":"JaGeo","description":"Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP","archived":false,"fork":false,"pushed_at":"2021-08-06T07:59:24.000Z","size":50228,"stargazers_count":29,"open_issues_count":0,"forks_count":6,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-04-08T14:04:17.743Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"bsd-3-clause","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/JaGeo.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}},"created_at":"2017-08-31T10:50:28.000Z","updated_at":"2024-11-30T12:37:52.000Z","dependencies_parsed_at":"2022-11-03T20:42:53.269Z","dependency_job_id":null,"html_url":"https://github.com/JaGeo/IR","commit_stats":null,"previous_names":[],"tags_count":6,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JaGeo%2FIR","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JaGeo%2FIR/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JaGeo%2FIR/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/JaGeo%2FIR/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/JaGeo","download_url":"https://codeload.github.com/JaGeo/IR/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248783270,"owners_count":21160899,"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","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":[],"created_at":"2024-10-15T02:20:58.671Z","updated_at":"2025-04-13T21:21:03.601Z","avatar_url":"https://github.com/JaGeo.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![License](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](https://github.com/JaGeo/IR/blob/master/LICENSE) [![DOI](https://zenodo.org/badge/101991065.svg)](https://zenodo.org/badge/latestdoi/101991065) [![Build Status](https://travis-ci.org/JaGeo/IR.svg?branch=master)](https://travis-ci.org/JaGeo/IR)\n\n# IR\nThis python package can calculate infrared intensities based on the dipole approximation. To do so, you need [```VASP```](https://www.vasp.at/) and [```Phonopy```](https://github.com/atztogo/phonopy). \n\u003chr\u003e\u003c/hr\u003e\n\nWhat to cite\n------------\nIt is based on the following two publications: \n\n1. P. Giannozzi, S. Baroni, *J. Chem. Phys.*, **1994**, *100*, 8537. \n\n2. D. Karhánek, T. Bučko, J. Hafner, *J. Phys.: Condens. Matter.*, **2010**, *22*, 265006.\n\n\n \nThey should be cited if you use the program. \n\nMoreover, the following should be cited:\n1.  [A. Görne, J. George, J. van Leusen, R. Dronskowski, *Inorganics*, **2017**, *5*, 10.](https://doi.org/10.3390/inorganics5010010) \n\n2. Janine George, \u0026 Richard Dronskowski. (2019, June 7). JaGeo/IR: IR (Version 1.0.4). Zenodo. [http://doi.org/10.5281/zenodo.3241592](http://doi.org/10.5281/zenodo.3241592) ([Bibtex](https://zenodo.org/record/3241592/export/hx)). \n\nOf course, also [```VASP```](https://www.vasp.at/) and [```Phonopy```](https://github.com/atztogo/phonopy).\n\nIntallation\n-----------\nThis package can be installed with ```pip install IR-JaGeo```.\nAlternative Installation:\nTo use this package you need to install [```Phonopy```](https://github.com/atztogo/phonopy) correctly. Furthermore, ```numpy``` and ```matplotlib``` are required. Also, the python path should be exported correctly.\n\nHow to\n--------\n1. Perform a phonon calculation with Phonopy and VASP (finite displacements or DFPT) ([More information on this procedure](https://atztogo.github.io/phonopy/procedure.html))\n2. Generate the ```FORCE_SETS``` or ```FORCE_CONSTANTS``` file\n3. Calculate BORN charges ([More information on this procedure and the ```BORN``` file](https://atztogo.github.io/phonopy/vasp.html))\n4. Installation of the package/Download this repository, export the Python path correctly\n5. Copy an example script, adapt the names of the files and the supercell size (the one you used for the phonon calculation!)\n6. Run the script\n\n\nTodo\n--------\n1. Other functionalities\n2. Include tests\n\nInformation about the Author\n--------\n\n- J. George (Université catholique de Louvain, before: RWTH Aachen University)\n- PI during the development of the code: R. Dronskowski, RWTH Aachen University\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjageo%2Fir","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjageo%2Fir","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjageo%2Fir/lists"}