https://github.com/kousuke-nakano/orbkit
`orbkit` is a JAX-compatible toolkit for continuous ab initio quantum Monte Carlo (QMC) simulations, developed entirely from scratch using Python and JAX.
https://github.com/kousuke-nakano/orbkit
ab-initio-simulations electronic-structure first-quantization firstquantization flax gpu-acceleration gpu-computing jax python3
Last synced: 6 months ago
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`orbkit` is a JAX-compatible toolkit for continuous ab initio quantum Monte Carlo (QMC) simulations, developed entirely from scratch using Python and JAX.
- Host: GitHub
- URL: https://github.com/kousuke-nakano/orbkit
- Owner: kousuke-nakano
- License: bsd-3-clause
- Created: 2025-06-30T11:29:40.000Z (about 1 year ago)
- Default Branch: main
- Last Pushed: 2025-10-20T16:51:11.000Z (9 months ago)
- Last Synced: 2025-10-20T18:32:01.746Z (9 months ago)
- Topics: ab-initio-simulations, electronic-structure, first-quantization, firstquantization, flax, gpu-acceleration, gpu-computing, jax, python3
- Language: Python
- Homepage:
- Size: 319 KB
- Stars: 7
- Watchers: 0
- Forks: 1
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- Contributing: CONTRIBUTING.md
- License: LICENSE
- Codeowners: .github/CODEOWNERS
Awesome Lists containing this project
README
# orbkit
**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`.
## How to install orbkit
First please git clone this repo.
```bash
% git clone https://github.com/kousuke-nakano/orbkit
```
**orbkit** can be installed via pip
```bash
% cd orbkit
% pip install .
```
> [!NOTE]
> `orbkit` is not yet distributed from `PyPI`. So, %pip install orbkit does not work at present.
## Examples
Examples are in `examples` directory.
## Documentation
**orbkit** user documentation is written using python sphinx. The source files are
stored in `doc` directory. Please see how to write the documentation at
`doc/README.md`.
## Contribution
Please see [CONTRIBUTING.md](CONTRIBUTING.md) for contribution guidelines.
## Develpment branch
The development of `orbkit` is managed on the `devel` branch of github `orbkit` repository.
- Github issues is the place to discuss about `orbkit` issues.
- Github pull request is the place to request merging source code.
## Formatting
Formatting rules are written in `pyproject.toml`.
## pre-commit
Pre-commit (https://pre-commit.com/) is mainly used for applying the formatting
rules automatically. Therefore, it is strongly encouraged to use it at or before
git-commit. Pre-commit is set-up and used in the following way:
- Installed by `pip install pre-commit`, `conda install pre_commit` or see
https://pre-commit.com/#install.
- pre-commit hook is installed by `pre-commit install`.
- pre-commit hook is run by `pre-commit run --all-files`.
Unless running pre-commit, pre-commit.ci may push the fix at PR by github
action. In this case, the fix should be merged by the contributor's repository.
## VSCode setting
- Not strictly, but VSCode's `settings.json` may be written like below
```json
"ruff.lint.args": [
"--config=${workspaceFolder}/pyproject.toml",
],
"[python]": {
"editor.defaultFormatter": "charliermarsh.ruff",
"editor.codeActionsOnSave": {
"source.organizeImports": "explicit"
}
},
```
## How to run tests
Tests are written using pytest. To run tests, pytest has to be installed.
The tests can be run by
```bash
% pytest -s -v # with jax-jit
% pytest -s -v --disable-jit # without jax jit
```