{"id":37691360,"url":"https://github.com/kousuke-nakano/orbkit","last_synced_at":"2026-01-16T12:42:44.842Z","repository":{"id":302613142,"uuid":"1011149370","full_name":"kousuke-nakano/orbkit","owner":"kousuke-nakano","description":"`orbkit` is a JAX-compatible toolkit for continuous ab initio quantum Monte Carlo (QMC) simulations, developed entirely from scratch using Python and JAX.","archived":false,"fork":false,"pushed_at":"2025-10-20T16:51:11.000Z","size":327,"stargazers_count":7,"open_issues_count":1,"forks_count":1,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-10-20T18:32:01.746Z","etag":null,"topics":["ab-initio-simulations","electronic-structure","first-quantization","firstquantization","flax","gpu-acceleration","gpu-computing","jax","python3"],"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/kousuke-nakano.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":".github/CODEOWNERS","security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2025-06-30T11:29:40.000Z","updated_at":"2025-08-20T07:22:24.000Z","dependencies_parsed_at":"2025-07-03T10:25:00.807Z","dependency_job_id":"df592d5b-2a93-4b88-bc7b-add1dd205537","html_url":"https://github.com/kousuke-nakano/orbkit","commit_stats":null,"previous_names":["kousuke-nakano/orbkit"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/kousuke-nakano/orbkit","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kousuke-nakano%2Forbkit","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kousuke-nakano%2Forbkit/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kousuke-nakano%2Forbkit/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kousuke-nakano%2Forbkit/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/kousuke-nakano","download_url":"https://codeload.github.com/kousuke-nakano/orbkit/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/kousuke-nakano%2Forbkit/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28478726,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-16T11:59:17.896Z","status":"ssl_error","status_checked_at":"2026-01-16T11:55:55.838Z","response_time":107,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"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":["ab-initio-simulations","electronic-structure","first-quantization","firstquantization","flax","gpu-acceleration","gpu-computing","jax","python3"],"created_at":"2026-01-16T12:42:44.761Z","updated_at":"2026-01-16T12:42:44.826Z","avatar_url":"https://github.com/kousuke-nakano.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# orbkit\n\n**orbkit** is a **JAX-compatible** toolkit for continuous ab initio quantum Monte Carlo (QMC) simulations, developed entirely from scratch using `Python` and `JAX`. By leveraging `JAX` just-in-time (`jit`) compilation and vectorized mapping (`vmap`) functionalities, `orbkit` achieves high-performance computations **especially on GPUs** while remaining portable across CPUs, GPUs, and TPUs. See [here](http://jax.readthedocs.io/) for the details of `JAX`.\n\n![license](https://img.shields.io/github/license/kousuke-nakano/orbkit)\n![release](https://img.shields.io/github/release/kousuke-nakano/orbkit/all.svg)\n![fork](https://img.shields.io/github/forks/kousuke-nakano/orbkit?style=social)\n![stars](https://img.shields.io/github/stars/kousuke-nakano/orbkit?style=social)\n![workflows](https://github.com/kousuke-nakano/orbkit/actions/workflows/orbkit-run-pytest.yml/badge.svg)\n\n## How to install orbkit\n\nFirst please git clone this repo.\n\n```bash\n% git clone https://github.com/kousuke-nakano/orbkit\n```\n\n**orbkit** can be installed via pip\n\n```bash\n% cd orbkit\n% pip install .\n```\n\n\u003e [!NOTE]\n\u003e `orbkit` is not yet distributed from `PyPI`. So, %pip install orbkit does not work at present.\n\n\n## Examples\nExamples are in `examples` directory.\n\n## Documentation\n\n**orbkit** user documentation is written using python sphinx. The source files are\nstored in `doc` directory. Please see how to write the documentation at\n`doc/README.md`.\n\n## Contribution\n\nPlease see [CONTRIBUTING.md](CONTRIBUTING.md) for contribution guidelines.\n\n## Develpment branch\n\nThe development of `orbkit` is managed on the `devel` branch of github `orbkit` repository.\n\n- Github issues is the place to discuss about  `orbkit` issues.\n- Github pull request is the place to request merging source code.\n\n## Formatting\n\nFormatting rules are written in `pyproject.toml`.\n\n## pre-commit\n\nPre-commit (https://pre-commit.com/) is mainly used for applying the formatting\nrules automatically. Therefore, it is strongly encouraged to use it at or before\ngit-commit. Pre-commit is set-up and used in the following way:\n\n- Installed by `pip install pre-commit`, `conda install pre_commit` or see\n  https://pre-commit.com/#install.\n- pre-commit hook is installed by `pre-commit install`.\n- pre-commit hook is run by `pre-commit run --all-files`.\n\nUnless running pre-commit, pre-commit.ci may push the fix at PR by github\naction. In this case, the fix should be merged by the contributor's repository.\n\n## VSCode setting\n- Not strictly, but VSCode's `settings.json` may be written like below\n\n  ```json\n  \"ruff.lint.args\": [\n      \"--config=${workspaceFolder}/pyproject.toml\",\n  ],\n  \"[python]\": {\n      \"editor.defaultFormatter\": \"charliermarsh.ruff\",\n      \"editor.codeActionsOnSave\": {\n          \"source.organizeImports\": \"explicit\"\n      }\n  },\n  ```\n\n## How to run tests\n\nTests are written using pytest. To run tests, pytest has to be installed.\nThe tests can be run by\n\n```bash\n% pytest -s -v  # with jax-jit\n% pytest -s -v --disable-jit  # without jax jit\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fkousuke-nakano%2Forbkit","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fkousuke-nakano%2Forbkit","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fkousuke-nakano%2Forbkit/lists"}