{"id":25020149,"url":"https://github.com/espenfl/t4me","last_synced_at":"2025-04-13T04:12:12.550Z","repository":{"id":57473029,"uuid":"81014593","full_name":"espenfl/t4me","owner":"espenfl","description":"T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio","archived":false,"fork":false,"pushed_at":"2019-11-21T21:43:08.000Z","size":33196,"stargazers_count":5,"open_issues_count":4,"forks_count":5,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-03-26T21:11:19.396Z","etag":null,"topics":["ab-initio","boltzmann","charge","electronic","first-principles","lorenz","pythtb","resistivity","seebeck","transport","vasp"],"latest_commit_sha":null,"homepage":"","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/espenfl.png","metadata":{"files":{"readme":"README.rst","changelog":"CHANGELOG.md","contributing":null,"funding":null,"license":"LICENSE.md","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2017-02-05T19:00:19.000Z","updated_at":"2024-09-13T04:45:37.000Z","dependencies_parsed_at":"2022-09-26T16:31:03.683Z","dependency_job_id":null,"html_url":"https://github.com/espenfl/t4me","commit_stats":null,"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espenfl%2Ft4me","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espenfl%2Ft4me/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espenfl%2Ft4me/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/espenfl%2Ft4me/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/espenfl","download_url":"https://codeload.github.com/espenfl/t4me/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248661719,"owners_count":21141451,"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":["ab-initio","boltzmann","charge","electronic","first-principles","lorenz","pythtb","resistivity","seebeck","transport","vasp"],"created_at":"2025-02-05T11:52:20.299Z","updated_at":"2025-04-13T04:12:12.513Z","avatar_url":"https://github.com/espenfl.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"############################\nT4ME - Transport 4 MatErials\n############################\n\n.. parsed-literal::\n       _________________  ____  ___    _______________\n\n      /            /   / /   / /   \\__/   /          /\n\n     /____    ____/   / /   / /          /   _______/\n\n         /   /   /   /_/   /_/          /   /___\n\n        /   /   /           /   /\\_/   /   ____/\n\n       /   /   /_____    __/   /  /   /   /_______\n\n      /   /         /   / /   /  /   /           /\n\n     /___/         /___/ /___/  /___/___________/\n\nRoutines to calculate the transport properties of materials\nusing the linearized Boltzmann Transport Equations (BTE)\nin the Relaxtion-Time-Approximation (RTA).\n\nPlease go to the `T4ME documentation \u003chttps://t4me.readthedocs.io/en/latest/\u003e`_\nfor more extensive documentation and\ninformation regarding usage (the API documentation is currently not operational).\n\nFeatures\n********\n- Modular, easily extendable by users\n\n- Band structures:\n\n  - Generate the band structure from analytic function\n\n    - Parabolic bands\n    - Parabolic bands pluss a quartic correction\n    - Kane type of bands\n\n  - Read from first-principle codes\n\n    - Interface to VASP is included\n    - Interface to read Wannier90 input and output files\n      and use these to construct tight binding orbitals using\n      PythTB is included.\n\n  - Read from NumPy datafiles\n\n- Scattering properties:\n\n  - Parabolic energy dispersion models:\n\n    - Acoustic phonon scattering from deformations\n    - Non-polar optical phonon scattering (not fully tested)\n    - Piezoelectric acoustic phonon scattering (not fully tested)\n    - Polar optical phonon scattering (not fully tested)\n    - Intervalley phonon scattering (not fully tested)\n    - Ionized impurity scattering\n\n  - Density of states models:\n    - Acoustic phonon scattering from deformations\n    - Non-polar optical phonon scattering (not fully tested)\n    - Polar optical phonon scattering (not fully tested)\n    - Intervalley phonon scattering (not fully tested)\n\n  - Alloy scattering\n\n- Solution of the transport and density of states integrals:\n\n  - Trapezoidal, Simpson and Romberg integration of a static\n    input grid\n  - Linear tetrahedron method (Spglib needed)\n  - Weighed sum method\n\n- Interpolation of the band structure and scattering properties:\n\n  - All routines available in SciPy\n  - GeometricTools/WildMagic regular grid routines\n\n\nStructure\n*********\n\nThe structure of the program is simple: the main routines\nare written in Python utlizing NumPy and SciPy where\nnecessary. In addition there are calls to external\nroutines through Cython, particularly the optional libraries.\nOnly support for Python3 is confirmed.\n\nContributing and versioning\n***************************\n\nStandard Git versioning is utilized. Contributions are welcome,\nencouraged and (greatly) appreciated. Please go here:\n`T4ME@GitHub \u003chttps://github.com/espenfl/t4me\u003e`_\n\nAuthor\n******\n\nEspen Flage-Larsen with funding from the Norwegian\nResearch Council, Thelma project (228854).\n\nLicense\n*******\n\nThis project is licensed under the BSD 3-clause license. Please see\n``LICENSE.md`` included in the root folder of T4ME for additional details.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fespenfl%2Ft4me","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fespenfl%2Ft4me","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fespenfl%2Ft4me/lists"}