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-0.14.0.tar.gz
(140.4 kB
view details)
File details
Details for the file qcengine-0.14.0.tar.gz.
File metadata
- Download URL: qcengine-0.14.0.tar.gz
- Upload date:
- Size: 140.4 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/2.0.0 pkginfo/1.5.0.1 requests/2.22.0 setuptools/44.0.0.post20200106 requests-toolbelt/0.9.1 tqdm/4.40.2 CPython/3.7.5
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 69d6042fa3e0cc962d66b7ac40eefdb9e8d785e1ecf48e9a6b50233c6b96a978 |
|
| MD5 | 04f93477c96de2e2a343bbcfec30f3cb |
|
| BLAKE2b-256 | 3ed836d936d42accf396575c1b0b50f406783379e37b8f2c8ca8dca192bd11cf |
