QCEngine
========
[](https://github.com/MolSSI/QCEngine/actions?query=workflow%3ACI)
[](https://codecov.io/gh/MolSSI/QCEngine)
[](https://molssi.github.io/QCEngine/)
[](https://anaconda.org/conda-forge/qcengine)
[](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)
<!--[](https://dev.azure.com/MolSSI/QCArchive/_build/latest?definitionId=5&branchName=master)-->
Quantum chemistry program executor and IO standardizer ([QCSchema](https://github.com/MolSSI/QCSchema)) for quantum chemistry.
# Example
A simple example of QCEngine's capabilities is as follows:
```python
>>> import qcengine as qcng
>>> import qcelemental as qcel
>>> mol = qcel.models.Molecule.from_data("""
O 0.0 0.000 -0.129
H 0.0 -1.494 1.027
H 0.0 1.494 1.027
""")
>>> inp = qcel.models.AtomicInput(
molecule=mol,
driver="energy",
model={"method": "SCF", "basis": "sto-3g"},
keywords={"scf_type": "df"}
)
```
These input specifications can be executed with the ``compute`` function along with a program specifier:
```python
>>> ret = qcng.compute(inp, "psi4")
```
The results contain a complete record of the computation:
```python
>>> ret.return_result
-74.45994963230625
>>> ret.properties.scf_dipole_moment
[0.0, 0.0, 0.6635967188869244]
>>> ret.provenance.cpu
Intel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz
```
See the [documentation](https://molssi.github.io/QCEngine/) for more information.
# License
BSD-3C. See the [License File](LICENSE) for more information.
Raw data
{
"_id": null,
"home_page": "https://github.com/MolSSI/QCEngine",
"name": "qcengine",
"maintainer": null,
"docs_url": null,
"requires_python": null,
"maintainer_email": null,
"keywords": null,
"author": "The QCArchive Development Team",
"author_email": "qcarchive@molssi.org",
"download_url": "https://files.pythonhosted.org/packages/0d/77/7b22ac3c9446d1f51ad9f6ab9a77caf6105cfb2a0844e499f89fb4e5fc15/qcengine-0.31.0.tar.gz",
"platform": null,
"description": "QCEngine\n========\n[](https://github.com/MolSSI/QCEngine/actions?query=workflow%3ACI)\n[](https://codecov.io/gh/MolSSI/QCEngine)\n[](https://molssi.github.io/QCEngine/)\n[](https://anaconda.org/conda-forge/qcengine)\n[](https://join.slack.com/t/qcarchive/shared_invite/enQtNDIzNTQ2OTExODk0LTE3MWI0YzBjNzVhNzczNDM0ZTA5MmQ1ODcxYTc0YTA1ZDQ2MTk1NDhlMjhjMmQ0YWYwOGMzYzJkZTM2NDlmOGM)\n\n\n<!--[](https://dev.azure.com/MolSSI/QCArchive/_build/latest?definitionId=5&branchName=master)-->\nQuantum chemistry program executor and IO standardizer ([QCSchema](https://github.com/MolSSI/QCSchema)) for quantum chemistry.\n\n# Example\n\nA simple example of QCEngine's capabilities is as follows:\n\n```python\n>>> import qcengine as qcng\n>>> import qcelemental as qcel\n\n>>> mol = qcel.models.Molecule.from_data(\"\"\"\nO 0.0 0.000 -0.129\nH 0.0 -1.494 1.027\nH 0.0 1.494 1.027\n\"\"\")\n\n>>> inp = qcel.models.AtomicInput(\n molecule=mol,\n driver=\"energy\",\n model={\"method\": \"SCF\", \"basis\": \"sto-3g\"},\n keywords={\"scf_type\": \"df\"}\n )\n```\n\nThese input specifications can be executed with the ``compute`` function along with a program specifier:\n\n```python\n>>> ret = qcng.compute(inp, \"psi4\")\n```\n\nThe results contain a complete record of the computation:\n\n\n```python\n>>> ret.return_result\n-74.45994963230625\n\n>>> ret.properties.scf_dipole_moment\n[0.0, 0.0, 0.6635967188869244]\n\n>>> ret.provenance.cpu\nIntel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz\n```\n\nSee the [documentation](https://molssi.github.io/QCEngine/) for more information.\n\n# License\n\nBSD-3C. See the [License File](LICENSE) for more information.\n",
"bugtrack_url": null,
"license": "BSD-3C",
"summary": "A compute wrapper for Quantum Chemistry.",
"version": "0.31.0",
"project_urls": {
"Homepage": "https://github.com/MolSSI/QCEngine"
},
"split_keywords": [],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "15c87d0db3117faeeaa77bc7448b8c2d66e819fd39a7fca9516ceb2dc4a7746b",
"md5": "7c9a4aafe5a5790e3b93285d70303d4b",
"sha256": "0b24c11b9c6c381d97ad629aa64c4ad650bda5659a49864cf9859f2a21afc9da"
},
"downloads": -1,
"filename": "qcengine-0.31.0-py3-none-any.whl",
"has_sig": false,
"md5_digest": "7c9a4aafe5a5790e3b93285d70303d4b",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": null,
"size": 344561,
"upload_time": "2025-01-17T16:08:26",
"upload_time_iso_8601": "2025-01-17T16:08:26.965245Z",
"url": "https://files.pythonhosted.org/packages/15/c8/7d0db3117faeeaa77bc7448b8c2d66e819fd39a7fca9516ceb2dc4a7746b/qcengine-0.31.0-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "0d777b22ac3c9446d1f51ad9f6ab9a77caf6105cfb2a0844e499f89fb4e5fc15",
"md5": "68fd86c6a6ec3e6fa1a24dc0547939b3",
"sha256": "51775d98239b0b51f81904f57946445970f05a0d9d139c5a89b56af9300c1e4f"
},
"downloads": -1,
"filename": "qcengine-0.31.0.tar.gz",
"has_sig": false,
"md5_digest": "68fd86c6a6ec3e6fa1a24dc0547939b3",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 312336,
"upload_time": "2025-01-17T16:08:29",
"upload_time_iso_8601": "2025-01-17T16:08:29.193821Z",
"url": "https://files.pythonhosted.org/packages/0d/77/7b22ac3c9446d1f51ad9f6ab9a77caf6105cfb2a0844e499f89fb4e5fc15/qcengine-0.31.0.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2025-01-17 16:08:29",
"github": true,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"github_user": "MolSSI",
"github_project": "QCEngine",
"travis_ci": false,
"coveralls": false,
"github_actions": true,
"lcname": "qcengine"
}
JSON
