{"id":22794931,"url":"https://github.com/pulkin/openmx-hks","last_synced_at":"2025-06-14T05:04:32.961Z","repository":{"id":106307233,"uuid":"84070961","full_name":"pulkin/openmx-hks","owner":"pulkin","description":"A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files","archived":false,"fork":false,"pushed_at":"2021-01-12T18:14:55.000Z","size":5524,"stargazers_count":15,"open_issues_count":0,"forks_count":6,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-06-14T05:03:08.186Z","etag":null,"topics":["density-functional-theory","hamiltonian","kohn-sham","matlab","openmx","physics","python","science","solid-state-physics"],"latest_commit_sha":null,"homepage":"","language":"C","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/pulkin.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2017-03-06T12:31:38.000Z","updated_at":"2024-11-07T19:52:18.000Z","dependencies_parsed_at":"2023-09-24T22:00:19.287Z","dependency_job_id":null,"html_url":"https://github.com/pulkin/openmx-hks","commit_stats":{"total_commits":94,"total_committers":2,"mean_commits":47.0,"dds":"0.19148936170212771","last_synced_commit":"5c2b681005556ea657c1be08f6dc926926bdf610"},"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"purl":"pkg:github/pulkin/openmx-hks","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pulkin%2Fopenmx-hks","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pulkin%2Fopenmx-hks/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pulkin%2Fopenmx-hks/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pulkin%2Fopenmx-hks/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/pulkin","download_url":"https://codeload.github.com/pulkin/openmx-hks/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/pulkin%2Fopenmx-hks/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":259763076,"owners_count":22907407,"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":["density-functional-theory","hamiltonian","kohn-sham","matlab","openmx","physics","python","science","solid-state-physics"],"created_at":"2024-12-12T04:11:06.774Z","updated_at":"2025-06-14T05:04:32.944Z","avatar_url":"https://github.com/pulkin.png","language":"C","funding_links":[],"categories":[],"sub_categories":[],"readme":"[![Build Status](https://dev.azure.com/gpulkin/openmx-hks/_apis/build/status/pulkin.openmx-hks?branchName=master)](https://dev.azure.com/gpulkin/openmx-hks/_build/latest?definitionId=1\u0026branchName=master)\n\n# openmx-hks\n\nParse the tight-binding Hamiltonian and other data from [OpenMX](http://www.openmx-square.org/)\nand transform/output it into various formats.\nExamples also include plotting\nelectronic band structure and calculating ballistic transport properties.\n\n## Features\n\n1. Portable: only `*.hks` file is required\n2. Easy: minimal dependencies, straightforward options\n3. Functional:\n   - all data is parsed including the Hamiltonian, the overlap matrix,\n     the Hartree potential, the Fermi level, the atomic structure and more;\n   - adjusts energies;\n   - exports Hamiltonian and overlap matrices into various formats\n     (MATLAB, json, hdf5, sparse and dense);\n   - exports structure into an XSF file;\n  \n## Download\n\nFrom the [releases page](https://github.com/pulkin/openmx-hks/releases/tag/latest-build)\n\n## Compile\n\nUbuntu example\n\nInstall dependencies\n```bash\nsudo apt-get install build-essential gcc-multilib libhdf5-dev\nsudo ln -s /usr/lib/x86_64-linux-gnu/libhdf5_serial.so /usr/lib/x86_64-linux-gnu/libhdf5.so\n```\nClone and make\n```bash\nmkdir openmx-hks\ngit clone https://github.com/pulkin/openmx-hks.git\ncd openmx-hks\nmake -C src\n```\n\n## Examples\n\nExtract Hamiltonian blocks into h5 file:\n```bash\nopenmx-hks extract-hamiltonian your-hks-file.hks hamiltonian.h5\n```\n\nExtract atomic structure into xsf file:\n```bash\nopenmx-hks extract-structure default.hks default.xsf bi,se\n```\n\nSee the `examples` folder for other examples.\n\n## Bugs\n\nReport [here](https://github.com/pulkin/openmx-hks/issues)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpulkin%2Fopenmx-hks","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fpulkin%2Fopenmx-hks","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fpulkin%2Fopenmx-hks/lists"}