MolSSI / Qcengine
Licence: bsd-3-clause
Quantum chemistry program executor and IO standardizer (QCSchema).
Stars: ✭ 83
Programming Languages
Projects that are alternatives of or similar to Qcengine
QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Stars: ✭ 116 (+39.76%)
Mutual labels: chemistry, standards, quantum-chemistry
Nwchem
NWChem: Open Source High-Performance Computational Chemistry
Stars: ✭ 227 (+173.49%)
Mutual labels: chemistry, quantum-chemistry
QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
Stars: ✭ 79 (-4.82%)
Mutual labels: chemistry, quantum-chemistry
Hande
Open source stochastic quantum chemistry
Stars: ✭ 50 (-39.76%)
Mutual labels: chemistry, quantum-chemistry
Molecular Design Toolkit
Notebook-integrated tools for molecular simulation and visualization
Stars: ✭ 123 (+48.19%)
Mutual labels: chemistry, quantum-chemistry
Awesome Python Chemistry
A curated list of Python packages related to chemistry
Stars: ✭ 410 (+393.98%)
Mutual labels: chemistry, quantum-chemistry
Fermi.jl
Fermi quantum chemistry program
Stars: ✭ 107 (+28.92%)
Mutual labels: chemistry, quantum-chemistry
Gaussium
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Stars: ✭ 36 (-56.63%)
Mutual labels: chemistry, quantum-chemistry
EzReson
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Stars: ✭ 14 (-83.13%)
Mutual labels: chemistry, quantum-chemistry
qcmaquis
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
Stars: ✭ 18 (-78.31%)
Mutual labels: chemistry, quantum-chemistry
Psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Stars: ✭ 521 (+527.71%)
Mutual labels: chemistry, quantum-chemistry
Open Ui
Maintain an open standard for UI and promote its adherence and adoption.
Stars: ✭ 1,076 (+1196.39%)
Mutual labels: standards
Openfermion Psi4
OpenFermion plugin to interface with the electronic structure package Psi4.
Stars: ✭ 63 (-24.1%)
Mutual labels: quantum-chemistry
Mcmd
Monte Carlo and Molecular Dynamics Simulation Package
Stars: ✭ 52 (-37.35%)
Mutual labels: chemistry
Gitscience
A curated list of science- and engineering related repositories on GitHub and in neighboring counties
Stars: ✭ 8 (-90.36%)
Mutual labels: chemistry
Uclchem
UCLCHEM - A gas-grain chemical code for Astrochemistry.
Stars: ✭ 8 (-90.36%)
Mutual labels: chemistry
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.
Note that the project description data, including the texts, logos, images, and/or trademarks,
for each open source project belongs to its rightful owner.
If you wish to add or remove any projects, please contact us at [email protected].