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.ResultInput(
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-0.7.0.tar.gz
(82.9 kB
view details)
Built Distribution
qcengine-0.7.0-py3-none-any.whl
(91.7 kB
view details)
File details
Details for the file qcengine-0.7.0.tar.gz.
File metadata
- Download URL: qcengine-0.7.0.tar.gz
- Upload date:
- Size: 82.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/1.12.1 pkginfo/1.4.2 requests/2.18.4 setuptools/39.2.0 requests-toolbelt/0.8.0 tqdm/4.26.0 CPython/3.6.8
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 9aff706f8ba41ea57bd256ec3deeb7074befba846839a65de871c238680239d2 |
|
| MD5 | f8ea44a58227a4c3ce012569e234f0fe |
|
| BLAKE2b-256 | 0de322b52aa122e5bc436f55b8a84d3fb62e6bb3fc3d48fa0824e577c2e25af3 |
Provenance
File details
Details for the file qcengine-0.7.0-py3-none-any.whl.
File metadata
- Download URL: qcengine-0.7.0-py3-none-any.whl
- Upload date:
- Size: 91.7 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/1.12.1 pkginfo/1.4.2 requests/2.18.4 setuptools/39.2.0 requests-toolbelt/0.8.0 tqdm/4.26.0 CPython/3.6.8
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | e1c60d59b684899336e57defdf6523d07d67bc588684d0cbcccbb71130817b0b |
|
| MD5 | b6f1b2d94656c6074d334084848b697c |
|
| BLAKE2b-256 | cc064d04de37b96e95b9944b82780c43584d0a609ce2628046b589116b9d8982 |
