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.
Project details
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-0.16.0.tar.gz
(184.3 kB
view hashes)
Built Distribution
qcengine-0.16.0-py3-none-any.whl
(199.0 kB
view hashes)
Close
Hashes for qcengine-0.16.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | e49dc5d1f00a957485409cd75a06fea15113136b92e232679f2d48fac7aab26e |
|
MD5 | a0ecc4c1769ba3c2076ca509baf440b6 |
|
BLAKE2b-256 | 39bac4e794f268fe6f7e57ea85cad0bcfd053f65425c7f4f884b1f23b1d1d26b |