Package Health Score

74 / 100

security
Security review needed
popularity
Limited
maintenance
Healthy
community
Active

Popularity

Limited

Total Weekly Downloads (779)

GitHub Stars: 141
Forks: 78
Contributors: 50

Direct Usage Popularity

The PyPI package qcengine receives a total of 779 downloads a week. As such, we scored qcengine popularity level to be Limited.

Based on project statistics from the GitHub repository for the PyPI package qcengine, we found that it has been starred 141 times.

The download numbers shown are the average weekly downloads from the last 6 weeks.

Security

Security review needed

Security and license risk for latest version

Release Date: Aug 18, 2023
Direct Vulnerabilities: 0
C
0
H
0
M
0
L
Indirect Vulnerabilities: 0
C
0
H
1
M
0
L
License Risk: 0
H
0
M
0
L

All security vulnerabilities belong to production dependencies of direct and indirect packages.

License

BSD-3-Clause

Security Policy

We found a way for you to contribute to the project! Looks like qcengine is missing a security policy.

A security vulnerability was detected in an indirect dependency that is added to your project when the latest version of qcengine is installed.

We highly advise you to review these security issues.

You can connect your project's repository to Snyk to stay up to date on security alerts and receive automatic fix pull requests.

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Maintenance

Healthy

Commit Frequency

Open Issues: 40
Open PR: 13
Last Release: 1 month ago
Last Commit: 13 days ago

Further analysis of the maintenance status of qcengine based on released PyPI versions cadence, the repository activity, and other data points determined that its maintenance is Healthy.

We found that qcengine demonstrates a positive version release cadence with at least one new version released in the past 3 months.

As a healthy sign for on-going project maintenance, we found that the GitHub repository had at least 1 pull request or issue interacted with by the community.

Community

Active

Readme: Yes
Contributing.md: Yes
Code of Conduct: Yes
Contributors: 50
Funding: No

With more than 10 contributors for the qcengine repository, this is possibly a sign for a growing and inviting community.

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Package

Python Versions Compatibility: ==3.10.*, ==3.11.*, ==3.6.*, ==3.7.*, ==3.8.*, ==3.9.*

Age: 5 years
Latest Release: 1 month ago
Dependencies: 5 Direct / 12 Total
Versions: 39
Maintainers: 5
Wheels: OS Independent

Not sure how to use qcengine?

To help you get started, we've collected the most common ways that qcengine is being used within popular public projects.

psi4 / psi4 / tests / pytests / test_qcng_dftd3_mp2d.py View on Github

def test_dftd3__from_arrays__error(inp):
    with pytest.raises(qcng.exceptions.InputError):
        empirical_dispersion_resources.from_arrays(**inp)

View more ways to use qcengine

QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.

Example

A simple example of QCEngine's capabilities is as follows:

&gt;&gt;&gt; import qcengine as qcng
&gt;&gt;&gt; import qcelemental as qcel

&gt;&gt;&gt; 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
""")

&gt;&gt;&gt; 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:

&gt;&gt;&gt; ret = qcng.compute(inp, "psi4")

The results contain a complete record of the computation:

&gt;&gt;&gt; ret.return_result
-74.45994963230625

&gt;&gt;&gt; ret.properties.scf_dipole_moment
[0.0, 0.0, 0.6635967188869244]

&gt;&gt;&gt; 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.

qcengine dependencies

psutil py-cpuinfo pydantic pyyaml qcelemental

FAQs

What is qcengine?

A compute wrapper for Quantum Chemistry. Visit Snyk Advisor to see a full health score report for qcengine, including popularity, security, maintenance & community analysis.

Is qcengine popular?

The python package qcengine receives a total of 779 weekly downloads. As such, qcengine popularity was classified as limited. Visit the popularity section on Snyk Advisor to see the full health analysis.

Is qcengine well maintained?

We found that qcengine demonstrated a healthy version release cadence and project activity. It has a community of 50 open source contributors collaborating on the project. See the full package health analysis to learn more about the package maintenance status.

Is qcengine safe to use?

While scanning the latest version of qcengine, we found that a security review is needed. A total of 1 vulnerabilities or license issues were detected. See the full security scan results.

Last updated on 20 September-2023, at 22:27 (UTC).

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qcengine

A compute wrapper for Quantum Chemistry. For more information about how to use this package see README

Ensure you're using the healthiest python packages

Package Health Score

Popularity

Total Weekly Downloads (779)

Direct Usage Popularity

Security

Security and license risk for latest version

Maintenance

Commit Frequency

Community

Embed Package Health Score Badge

Keep your project healthy

Check your requirements.txt

Snyk Vulnerability Scanner

Package

Not sure how to use qcengine?

QCEngine

Example

License

qcengine dependencies

FAQs

What is qcengine?

Is qcengine popular?

Is qcengine well maintained?

Is qcengine safe to use?

Build a secure application checklist

Select a recommended open source package

Scan your app for vulnerabilities

Fix identified vulnerabilities

Monitor for new issues

Package Health Score

Total Weekly Downloads (779)

Direct Usage Popularity

Security and license risk for latest version

Commit Frequency

Embed Package Health Score Badge

Keep your project healthy

Check your requirements.txt

Snyk Vulnerability Scanner

Not sure how to use qcengine?

QCEngine

Example

License

qcengine dependencies

FAQs

What is qcengine?

Is qcengine popular?

Is qcengine well maintained?

Is qcengine safe to use?

Build a secure application checklist

Select a recommended open source package

Scan your app for vulnerabilities

Source Code

Open Source

Container

Config

Fix identified vulnerabilities

Monitor for new issues