Security News
Fluent Assertions Faces Backlash After Abandoning Open Source Licensing
Fluent Assertions is facing backlash after dropping the Apache license for a commercial model, leaving users blindsided and questioning contributor rights.
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.
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.
BSD-3C. See the License File for more information.
FAQs
A compute wrapper for Quantum Chemistry.
We found that qcengine demonstrated a healthy version release cadence and project activity because the last version was released less than a year ago. It has 5 open source maintainers collaborating on the project.
Did you know?
Socket for GitHub automatically highlights issues in each pull request and monitors the health of all your open source dependencies. Discover the contents of your packages and block harmful activity before you install or update your dependencies.
Security News
Fluent Assertions is facing backlash after dropping the Apache license for a commercial model, leaving users blindsided and questioning contributor rights.
Research
Security News
Socket researchers uncover the risks of a malicious Python package targeting Discord developers.
Security News
The UK is proposing a bold ban on ransomware payments by public entities to disrupt cybercrime, protect critical services, and lead global cybersecurity efforts.