A compute wrapper for Quantum Chemistry.
Project description
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.
Example
A simple example of QCEngine's capabilities is as follows:
>>> 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:
>>> ret = qcng.compute(inp, "psi4")
The results contain a complete record of the computation:
>>> 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 for more information.
License
BSD-3C. See the License File for more information.
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
qcengine-0.23.0.tar.gz
(256.7 kB
view details)
Built Distribution
qcengine-0.23.0-py3-none-any.whl
(284.2 kB
view details)
File details
Details for the file qcengine-0.23.0.tar.gz.
File metadata
- Download URL: qcengine-0.23.0.tar.gz
- Upload date:
- Size: 256.7 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/34.0 requests/2.27.1 requests-toolbelt/0.9.1 urllib3/1.26.8 tqdm/4.63.0 importlib-metadata/4.8.2 keyring/23.5.0 rfc3986/2.0.0 colorama/0.4.4 CPython/3.9.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 8039f436ee802d3af72b2667603480e911374b92508f9eb614fd9123d5371b1b |
|
| MD5 | 822cdc6497d5560992fa1044a55c3bc7 |
|
| BLAKE2b-256 | 45eb672aa855c7ff743b3046839bad59c5b62501cbb827ffcc4618d2da0ba8a4 |
Provenance
File details
Details for the file qcengine-0.23.0-py3-none-any.whl.
File metadata
- Download URL: qcengine-0.23.0-py3-none-any.whl
- Upload date:
- Size: 284.2 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/34.0 requests/2.27.1 requests-toolbelt/0.9.1 urllib3/1.26.8 tqdm/4.63.0 importlib-metadata/4.8.2 keyring/23.5.0 rfc3986/2.0.0 colorama/0.4.4 CPython/3.9.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 5007b49282d9c3c21593a53c29fa8b9acedc03700a89c109759e3d236a13d60a |
|
| MD5 | 073094e0760d7331c5ab3009e394fb9a |
|
| BLAKE2b-256 | 1627d933c0c0fe48aec47c7a0d6c4d52f4fc6120386aca86d044d138eb8238fb |
