Package Health Score

72 / 100

security
Security review needed
popularity
Small
maintenance
Healthy
community
Active

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Popularity

Small

GitHub Stars: 144
Forks: 70
Contributors: 40

Direct Usage Popularity

Based on project statistics from the GitHub repository for the PyPI package qcelemental, we found that it has been starred 144 times.

Security

Security review needed

Security and license risk for latest version

Release Date: Jun 21, 2024
Direct Vulnerabilities: 0
C
0
H
0
M
0
L
Indirect Vulnerabilities: 0
C
0
H
0
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

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Maintenance

Healthy

Commit Frequency

Open Issues: 31
Open PR: 19
Last Release: 5 months ago
Last Commit: 2 months ago

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

We found that qcelemental demonstrates a positive version release cadence with at least one new version released in the past 12 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: No
Contributors: 40
Funding: No

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

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Package

Python Versions Compatibility: <4.0,>=3.7

Age: 6 years
Latest Release: 5 months ago
Dependencies: 0 Direct
Versions: 46
Maintainers: 4
Wheels: OS Independent

Not sure how to use qcelemental?

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

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

-0.0153816024       -0.0172298679        0.0000000000
        0.1484742948        0.3028992171        0.0000000000
        0.0000000000        0.0000000000        0.0073781116
        0.0000000000        0.0000000000       -0.0450044998
        0.0000000000        0.0000000000        0.0146744312
        0.0000000000        0.0000000000       -0.0099324434
        0.0000000000        0.0000000000        0.0041387542
        0.0000000000        0.0000000000        0.0287456462
"""

ref_eth_vibonly = {

    # freq from cfour after proj
    'omega': qcel.Datum('', '', np.asarray([885.4386, 1073.4306, 1080.4104, 1135.9390, 1328.7166,  1467.8428, 1565.5328, 1831.6445, 3287.3173, 3312.1889, 3371.7974, 3399.4232])),
    'gamma': qcel.Datum('', '', ['B2u', 'B1u', 'B2g', 'Au', 'B1g', 'Ag', 'B3u', 'Ag', 'B3u', 'Ag', 'B1g', 'B2u'], numeric=False),
    'IR_intensity': qcel.Datum('', '', np.array([0.2122, 94.4517, 0.0000, 0.0000, 0.0000, 0.0000, 10.3819, 0.0000, 19.2423, 0.0000, 0.0000, 28.0922])),  # [km/mol]

    # from vibsuite after cfour
    'mu': qcel.Datum('', '', np.asarray([1.0423,  1.1607,  1.5200,  1.0078,  1.5276,  1.2029,  1.1122,  3.2209,  1.0475,  1.0799,  1.1150,  1.1182])),
    'k': qcel.Datum('', '', np.asarray([0.4814, 0.7880, 1.0454, 0.7662, 1.5890, 1.5270, 1.6060, 6.3666, 6.6695, 6.9800, 7.4688, 7.6133])),
    'Qtp0': qcel.Datum('', '', np.asarray([0.3687, 0.3349, 0.3338, 0.3256, 0.3010, 0.2864, 0.2773, 0.2564, 0.1914, 0.1907, 0.1890, 0.1882])),
    'DQ0': qcel.Datum('', '', np.asarray([0.2607, 0.2368, 0.2360, 0.2302, 0.2128, 0.2025, 0.1961, 0.1813, 0.1353, 0.1348, 0.1336, 0.1331])),

    # q from vibsuite after cfour
    'q': qcel.Datum('', '', np.asarray(
           [[  0.00000000E+00, -1.34306554E-01,  0.00000000E+00,  0.00000000E+00, -1.34306554E-01,  0.00000000E+00, -4.32765855E-01,  2.31720930E-01,  0.00000000E+00,  4.32765855E-01,  2.31720930E-01,  0.00000000E+00,  4.32765855E-01,  2.31720930E-01,  0.00000000E+00, -4.32765855E-01,  2.31720930E-01,  0.00000000E+00],
            [  0.00000000E+00,  0.00000000E+00, -2.68155030E-01,  0.00000000E+00,  0.00000000E+00, -2.68155030E-01,  0.00000000E+00,  0.00000000E+00,  4.62651532E-01,  0.00000000E+00,  0.00000000E+00,  4.62651532E-01,  0.00000000E+00,  0.00000000E+00,  4.62651532E-01,  0.00000000E+00,  0.00000000E+00,  4.62651532E-01],
            [  0.00000000E+00,  0.00000000E+00, -4.28876240E-01,  0.00000000E+00,  0.00000000E+00,  4.28876240E-01,  0.00000000E+00,  0.00000000E+00,  3.97533125E-01,  0.00000000E+00,  0.00000000E+00,  3.97533125E-01,  0.00000000E+00,  0.00000000E+00, -3.97533125E-01,  0.00000000E+00,  0.00000000E+00, -3.97533125E-01],
            [  0.00000000E+00,  0.00000000E+00,  0.00000000E+00,  0.00000000E+00,  0.00000000E+00,  0.00000000E+00,  0.00000000E+00,  0.00000000E+00, -5.00000000E-01,  0.00000000E+00,  0.00000000E+00,  5.00000000E-01,  0.00000000E+00,  0.00000000E+00,  5.00000000E-01,  0.00000000E+00,  0.00000000E+00, -5.00000000E-01],
            [  0.00000000E+00,  4.30954858E-01,  0.00000000E+00,  0.00000000E+00, -4.30954858E-01,  0.00000000E+00,  3.79464410E-01, -1.14654771E-01,  0.00000000E+00, -3.79464410E-01, -1.14654771E-01,  0.00000000E+00,  3.79464410E-01,  1.14654771E-01,  0.00000000E+00, -3.79464410E-01,  1.14654771E-01,  0.00000000E+00],
            [ -2.97546697E-01,  0.00000000E+00,  0.00000000E+00,  2.97546697E-01,  0.00000000E+00,  0.00000000E+00, -4.15835441E-01,  1.81145984E-01,  0.00000000E+00, -4.15835441E-01, -1.81145984E-01,  0.00000000E+00,  4.15835441E-01,  1.81145984E-01,  0.00000000E+00,  4.15835441E-01, -1.81145984E-01,  0.00000000E+00],
            [  2.26323959E-01,  0.00000000E+00,  0.00000000E+00,  2.26323959E-01,  0.00000000E+00,  0.00000000E+00, -3.90479813E-01,  2.68168321E-01,  0.00000000E+00, -3.90479813E-01, -2.68168321E-01,  0.00000000E+00, -3.90479813E-01, -2.68168321E-01,  0.00000000E+00, -3.90479813E-01,  2.68168321E-01,  0.00000000E+00],

View more ways to use qcelemental

QCElemental

Documentation: GitHub Pages

Core data structures for Quantum Chemistry. QCElemental also contains physical constants and periodic table data from NIST and molecule handlers.

Periodic Table and Physical Constants data are pulled from NIST srd144 and srd121, respectively (details) in a renewable manner (class around NIST-published JSON file).

This project also contains a generator, validator, and translator for Molecule QCSchema.

✨ Getting Started

Installation. QCElemental supports Python 3.7+.
```
python -m pip install qcelemental
```
To install QCElemental with molecule visualization capabilities (useful in iPython or Jupyter notebook environments):
```
python -m pip install 'qcelemental[viz]`
```
To install QCElemental with various alignment capabilities using networkx
```
python -m pip install 'qcelemental[align]`
```

Or install both:

python -m pip install 'qcelemental[viz,align]`

See documentation

Periodic Table

A variety of periodic table quantities are available using virtually any alias:

>>> import qcelemental as qcel
>>> qcel.periodictable.to_E('KRYPTON')
'Kr'
>>> qcel.periodictable.to_element(36)
'Krypton'
>>> qcel.periodictable.to_Z('kr84')
36
>>> qcel.periodictable.to_A('Kr')
84
>>> qcel.periodictable.to_A('D')
2
>>> qcel.periodictable.to_mass('kr', return_decimal=True)
Decimal('83.9114977282')
>>> qcel.periodictable.to_mass('kr84')
83.9114977282
>>> qcel.periodictable.to_mass('Kr86')
85.9106106269

Physical Constants

Physical constants can be acquired directly from the NIST CODATA:

>>> import qcelemental as qcel
>>> qcel.constants.Hartree_energy_in_eV
27.21138602
>>> qcel.constants.get('hartree ENERGY in ev')
27.21138602
>>> pc = qcel.constants.get('hartree ENERGY in ev', return_tuple=True)
>>> pc.label
'Hartree energy in eV'
>>> pc.data
Decimal('27.21138602')
>>> pc.units
'eV'
>>> pc.comment
'uncertainty=0.000 000 17'

Alternatively, with the use of the Pint unit conversion package, arbitrary conversion factors can be obtained:

>>> qcel.constants.conversion_factor("bohr", "miles")
3.2881547429884475e-14

Covalent Radii

Covalent radii are accessible for most of the periodic table from Alvarez, Dalton Transactions (2008) doi:10.1039/b801115j (details).

>>> import qcelemental as qcel
>>> qcel.covalentradii.get('I')
2.626719314386381
>>> qcel.covalentradii.get('I', units='angstrom')
1.39
>>> qcel.covalentradii.get(116)
Traceback (most recent call last):
...
qcelemental.exceptions.DataUnavailableError: ('covalent radius', 'Lv')
>>> qcel.covalentradii.get(116, missing=4.0)
4.0
>>> qcel.covalentradii.get('iodine', return_tuple=True).dict()
{'numeric': True, 'label': 'I', 'units': 'angstrom', 'data': Decimal('1.39'), 'comment': 'e.s.d.=3 n=451', 'doi': 'DOI: 10.1039/b801115j'}

van der Waals Radii

Van der Waals radii are accessible for most of the periodic table from Mantina, J. Phys. Chem. A (2009) doi: 10.1021/jp8111556 (details).

>>> import qcelemental as qcel
>>> qcel.vdwradii.get('I')
3.7416577284064996
>>> qcel.vdwradii.get('I', units='angstrom')
1.98
>>> qcel.vdwradii.get(116)
Traceback (most recent call last):
...
qcelemental.exceptions.DataUnavailableError: ('vanderwaals radius', 'Lv')
>>> qcel.vdwradii.get('iodine', return_tuple=True).dict()
{'numeric': True, 'label': 'I', 'units': 'angstrom', 'data': Decimal('1.98'), 'doi': 'DOI: 10.1021/jp8111556'}

FAQs

What is qcelemental?

Core data structures for Quantum Chemistry. Visit Snyk Advisor to see a full health score report for qcelemental, including popularity, security, maintenance & community analysis.

Is qcelemental popular?

The python package qcelemental receives a total of 3,055 weekly downloads. As such, qcelemental popularity was classified as small. Visit the popularity section on Snyk Advisor to see the full health analysis.

Is qcelemental well maintained?

We found that qcelemental demonstrated a healthy version release cadence and project activity. It has a community of 40 open source contributors collaborating on the project. See the full package health analysis to learn more about the package maintenance status.

Is qcelemental safe to use?

While scanning the latest version of qcelemental, we found that a security review is needed. A total of 0 vulnerabilities or license issues were detected. See the full security scan results.

Last updated on 21 November-2024, at 21:02 (UTC).

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qcelemental

Core data structures for Quantum Chemistry. For more information about how to use this package see README

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Package

Not sure how to use qcelemental?

QCElemental

✨ Getting Started

Periodic Table

Physical Constants

Covalent Radii

van der Waals Radii

FAQs

What is qcelemental?

Is qcelemental popular?

Is qcelemental well maintained?

Is qcelemental safe to use?

Build a secure application checklist

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Direct Usage Popularity

Security and license risk for latest version

Commit Frequency

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Keep your project healthy

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Not sure how to use qcelemental?

QCElemental

✨ Getting Started

Periodic Table

Physical Constants

Covalent Radii

van der Waals Radii

FAQs

What is qcelemental?

Is qcelemental popular?

Is qcelemental well maintained?

Is qcelemental safe to use?

Build a secure application checklist

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Scan your app for vulnerabilities

Source Code

Open Source

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Config

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