qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://github.com/molssi/qcengine

Science Score: 36.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • CITATION.cff file
  • codemeta.json file
    Found codemeta.json file
  • .zenodo.json file
    Found .zenodo.json file
  • DOI references
  • Academic publication links
  • Committers with academic emails
    11 of 54 committers (20.4%) from academic institutions
  • Institutional organization owner
  • JOSS paper metadata
  • Scientific vocabulary similarity
    Low similarity (9.4%) to scientific vocabulary

Keywords

chemistry computational-chemistry python3 quantum-chemistry standards

Keywords from Contributors

molecular-dynamics hints json-schema parsing pydantic python310 python311 python312 python313 python39
Last synced: 4 months ago · JSON representation

Repository

Quantum chemistry program executor and IO standardizer (QCSchema).

Basic Info
Statistics
  • Stars: 185
  • Watchers: 14
  • Forks: 81
  • Open Issues: 61
  • Releases: 46
Topics
chemistry computational-chemistry python3 quantum-chemistry standards
Created almost 8 years ago · Last pushed 5 months ago
Metadata Files
Readme Changelog Contributing License Code of conduct Codemeta

README.md

QCEngine

Build Status codecov Documentation Status Conda (channel only) Chat on Slack python

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

Example

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

```python

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:

```python

ret = qcng.compute(inp, "psi4") ```

The results contain a complete record of the computation:

```python

ret.return_result -74.45994963230625

ret.properties.scfdipolemoment [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.

Owner

  • Name: The Molecular Science Software Institute
  • Login: MolSSI
  • Kind: organization
  • Email: info@molssi.org

A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]

CodeMeta (codemeta.json)

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GitHub Events

Total
  • Create event: 8
  • Release event: 3
  • Issues event: 7
  • Watch event: 22
  • Delete event: 4
  • Issue comment event: 31
  • Push event: 46
  • Pull request review comment event: 29
  • Pull request review event: 25
  • Pull request event: 36
  • Fork event: 3
Last Year
  • Create event: 8
  • Release event: 3
  • Issues event: 7
  • Watch event: 22
  • Delete event: 4
  • Issue comment event: 31
  • Push event: 46
  • Pull request review comment event: 29
  • Pull request review event: 25
  • Pull request event: 36
  • Fork event: 3

Committers

Last synced: almost 2 years ago

All Time
  • Total Commits: 1,136
  • Total Committers: 54
  • Avg Commits per committer: 21.037
  • Development Distribution Score (DDS): 0.732
Past Year
  • Commits: 30
  • Committers: 10
  • Avg Commits per committer: 3.0
  • Development Distribution Score (DDS): 0.4
Top Committers
Name Email Commits
Daniel Smith m****n@m****m 304
Lori A. Burns l****s@g****m 213
Sebastian Lee s****3@g****m 114
David Dotson d****l@g****m 54
Logan Ward w****t@g****m 54
Daniel G. A. Smith d****h@v****u 47
Johannes Steinmetzer j****8@a****m 42
Matthew Welborn m****n@g****m 41
Levi Naden l****n@v****u 37
Adrian Hurtado a****2@g****m 24
Sebastian Ehlert 2****k 22
Fang Liu f****c@g****m 22
Taylor Barnes t****s@g****m 19
Daniel Smith d****h@i****m 15
Annabelle Lolinco a****o@i****u 10
joshuahorton j****1@g****m 9
Roberto Di Remigio r****o@g****m 9
Logan Ward W****T 8
Colton Hicks g****b@c****m 7
Ke j****y@1****m 6
Maximilian Scheurer m****r@m****m 6
Bradley Dice b****e@b****m 5
Justin Turney j****y@g****m 5
zachglick g****y@g****m 5
eljost j****r@u****e 5
baritone0211 b****1@g****m 5
Farhad Ramezanghorbani f****i@g****m 5
Josh Horton J****n@n****k 4
jeffschriber j****i@e****u 4
Johannes Steinmetzer j****m@p****e 3
and 24 more...

Issues and Pull Requests

Last synced: 4 months ago

All Time
  • Total issues: 50
  • Total pull requests: 138
  • Average time to close issues: 5 months
  • Average time to close pull requests: about 2 months
  • Total issue authors: 23
  • Total pull request authors: 31
  • Average comments per issue: 2.02
  • Average comments per pull request: 2.62
  • Merged pull requests: 95
  • Bot issues: 0
  • Bot pull requests: 1
Past Year
  • Issues: 5
  • Pull requests: 38
  • Average time to close issues: 4 months
  • Average time to close pull requests: 23 days
  • Issue authors: 5
  • Pull request authors: 4
  • Average comments per issue: 0.0
  • Average comments per pull request: 1.11
  • Merged pull requests: 27
  • Bot issues: 0
  • Bot pull requests: 0
Top Authors
Issue Authors
  • WardLT (7)
  • yurivict (6)
  • loriab (5)
  • awvwgk (4)
  • jthorton (4)
  • coltonbh (4)
  • xiki-tempula (3)
  • topazus (2)
  • mbanck (2)
  • philipmnel (1)
  • jchodera (1)
  • jlheflin (1)
  • kianpu34593 (1)
  • hjnpark (1)
  • pavankum (1)
Pull Request Authors
  • loriab (92)
  • jthorton (7)
  • coltonbh (6)
  • dotsdl (4)
  • awvwgk (3)
  • robertodr (2)
  • kaka-zuumi (2)
  • susilehtola (2)
  • dr-marsmm (2)
  • mattwelborn (2)
  • taylor-a-barnes (2)
  • Lnaden (2)
  • WardLT (2)
  • mikemhenry (2)
  • eljost (2)
Top Labels
Issue Labels
Documentation (1) Feature (1)
Pull Request Labels
Enhancement (4) Bug (3) Feature (2) Testing (2) Documentation (2) LocalCompute (1)

Packages

  • Total packages: 2
  • Total downloads:
    • pypi 2,018 last-month
  • Total docker downloads: 1,004
  • Total dependent packages: 13
    (may contain duplicates)
  • Total dependent repositories: 21
    (may contain duplicates)
  • Total versions: 78
  • Total maintainers: 5
pypi.org: qcengine

A compute wrapper for Quantum Chemistry.

  • Versions: 44
  • Dependent Packages: 7
  • Dependent Repositories: 12
  • Downloads: 2,018 Last month
  • Docker Downloads: 1,004
Rankings
Docker downloads count: 1.4%
Dependent packages count: 1.6%
Dependent repos count: 4.2%
Average: 4.3%
Forks count: 5.0%
Stargazers count: 6.0%
Downloads: 7.8%
Maintainers (5)
Last synced: 4 months ago
conda-forge.org: qcengine
  • Versions: 34
  • Dependent Packages: 6
  • Dependent Repositories: 9
Rankings
Dependent packages count: 9.0%
Dependent repos count: 11.6%
Average: 18.3%
Forks count: 21.7%
Stargazers count: 30.8%
Last synced: 4 months ago

Dependencies

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setup.py pypi
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.github/workflows/codeql.yml actions
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pyproject.toml pypi