qcengine
Quantum chemistry program executor and IO standardizer (QCSchema).
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
Keywords from Contributors
Repository
Quantum chemistry program executor and IO standardizer (QCSchema).
Basic Info
- Host: GitHub
- Owner: MolSSI
- License: bsd-3-clause
- Language: Python
- Default Branch: master
- Homepage: https://molssi.github.io/QCEngine/
- Size: 11.4 MB
Statistics
- Stars: 185
- Watchers: 14
- Forks: 81
- Open Issues: 61
- Releases: 46
Topics
Metadata Files
README.md
QCEngine
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
- Website: http://molssi.org
- Repositories: 37
- Profile: https://github.com/MolSSI
A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]
CodeMeta (codemeta.json)
{
"@context": "https://doi.org/10.5063/schema/codemeta-2.0",
"@type": "SoftwareSourceCode",
"description": "QCEngine: computational molecular sciences program executor and IO standardizer (QCSchema)",
"name": "QCEngine",
"codeRepository": "https://github.com/MolSSI/QCEngine",
"issueTracker": "https://github.com/MolSSI/QCEngine/issues",
"license": "https://opensource.org/licenses/BSD-3-Clause",
"version": "0.32",
"author": [
{
"@type": "Person",
"givenName": "Daniel",
"additionalName": "G. A.",
"familyName": "Smith",
"affiliation": "The Molecular Sciences Software Institute",
"@id": "https://orcid.org/0000-0001-8626-0900",
"identifier": "https://github.com/dgasmith"
},
{
"@type": "Person",
"givenName": "Asem",
"familyName": "Alenaizan",
"affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology",
"@id": "https://orcid.org/0000-0002-0871-664X",
"identifier": "https://github.com/alenaizan"
},
{
"@type": "Person",
"givenName": "Doaa",
"familyName": "Altarawy",
"affiliation": "The Molecular Sciences Software Institute",
"@id": "https://orcid.org/0000-0002-7795-4422",
"identifier": "https://github.com/doaa-altarawy"
},
{
"@type": "Person",
"givenName": "Taylor",
"additionalName": "A.",
"familyName": "Barnes",
"affiliation": "The Molecular Sciences Software Institute",
"@id": "https://orcid.org/0000-0001-9396-1094",
"identifier": "https://github.com/taylor-a-barnes"
},
{
"@type": "Person",
"givenName": "Lori",
"additionalName": "A.",
"familyName": "Burns",
"affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology",
"@id": "https://orcid.org/0000-0003-2852-5864",
"identifier": "https://github.com/loriab"
},
{
"@type": "Person",
"givenName": "Nuwan",
"familyName": "De Silva",
"affiliation": "Department of Physical and Biological Sciences, Western New England University",
"@id": "https://orcid.org/0000-0002-1443-5764",
"identifier": "https://github.com/nuwandesilva"
},
{
"@type": "Person",
"givenName": "David",
"additionalName": "L.",
"familyName": "Dotson",
"affiliation": "Open Force Field Initiative",
"@id": "https://orcid.org/0000-0001-5879-2942",
"identifier": "https://github.com/dotsdl"
},
{
"@type": "Person",
"givenName": "Sebastian",
"familyName": "Ehlert",
"affiliation": "Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn",
"@id": "https://orcid.org/0000-0001-7809-771X",
"identifier": "https://github.com/awvwgk"
},
{
"@type": "Person",
"givenName": "Zachary",
"additionalName": "L.",
"familyName": "Glick",
"affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology",
"@id": "https://orcid.org/0000-0003-0900-2849",
"identifier": "https://github.com/zachglick"
},
{
"@type": "Person",
"givenName": "Mark",
"additionalName": "S.",
"familyName": "Gordon",
"affiliation": "Department of Chemistry, Iowa State University",
"@id": "https://orcid.org/0000-0003-2371-1318"
},
{
"@type": "Person",
"givenName": "Alex",
"additionalName": "G.",
"familyName": "Heide",
"affiliation": "Center for Computational Quantum Chemistry, University of Georgia",
"@id": "https://orcid.org/0000-0002-9780-8123",
"identifier": "https://github.com/AlexHeide"
},
{
"@type": "Person",
"givenName": "Jan",
"familyName": "Hermann",
"affiliation": "Free University of Berlin",
"@id": "https://orcid.org/0000-0002-2779-0749",
"identifier": "https://github.com/jhrmnn"
},
{
"@type": "Person",
"givenName": "Josh",
"familyName": "Horton",
"affiliation": "Department of Chemistry, Lancaster University; Open Force Field Inititive",
"@id": "https://orcid.org/0000-0001-8694-7200",
"identifier": "https://github.com/jthorton"
},
{
"@type": "Person",
"givenName": "Adrian",
"additionalName": "G.",
"familyName": "Hurtado",
"affiliation": "Institute for Advanced Computational Science, Stony Brook University",
"@id": "https://orcid.org/0000-0002-2460-8059",
"identifier": "https://github.com/ahurta92"
},
{
"@type": "Person",
"givenName": "Rollin",
"additionalName": "A.",
"familyName": "King",
"affiliation": "Department of Chemistry, Bethel University",
"@id": "https://orcid.org/0000-0002-1173-4187",
"identifier": "https://github.com/psi-rking"
},
{
"@type": "Person",
"givenName": "Jiyoung",
"familyName": "Lee",
"affiliation": "Department of Chemistry, Iowa State University",
"@id": "https://orcid.org/0000-0002-5216-2859",
"identifier": "https://github.com/jygrace2"
},
{
"@type": "Person",
"givenName": "Sebastian",
"additionalName": "J. R.",
"familyName": "Lee",
"affiliation": "Division of Chemistry and Chemical Engineering, California Institute of Technology",
"@id": "https://orcid.org/0000-0001-7006-9378",
"identifier": "https://github.com/sjrl"
},
{
"@type": "Person",
"givenName": "Fang",
"familyName": "Liu",
"affiliation": "Emory University",
"@id": "https://orcid.org/0000-0003-1322-4997",
"identifier": "https://github.com/ffangliu"
},
{
"@type": "Person",
"givenName": "Annabelle",
"additionalName": "T.",
"familyName": "Lolinco",
"affiliation": "Department of Chemistry, Iowa State University",
"@id": "https://orcid.org/0000-0002-1686-778X",
"identifier": "https://github.com/vivacebelles"
},
{
"@type": "Person",
"givenName": "Devin",
"additionalName": "A.",
"familyName": "Matthews",
"affiliation": "Department of Chemistry, Southern Methodist University",
"@id": "https://orcid.org/0000-0003-2795-5483",
"identifier": "https://github.com/devinamatthews"
},
{
"@type": "Person",
"givenName": "Jonathon",
"additionalName": "P.",
"familyName": "Misiewicz",
"affiliation": "Center for Computational Quantum Chemistry, University of Georgia",
"@id": "https://orcid.org/0000-0002-6425-9551",
"identifier": "https://github.com/JonathonMisiewicz"
},
{
"@type": "Person",
"givenName": "Levi",
"additionalName": "N.",
"familyName": "Naden",
"affiliation": "The Molecular Sciences Software Institute",
"@id": "https://orcid.org/0000-0002-3692-5027",
"identifier": "https://github.com/Lnaden"
},
{
"@type": "Person",
"givenName": "Farhad",
"familyName": "Ramezanghorbani",
"affiliation": "University of Florida",
"@id": "http://orcid.org/0000-0002-7545-4416",
"identifier": "https://github.com/farhadrgh"
},
{
"@type": "Person",
"givenName": "Jeffrey",
"additionalName": "B.",
"familyName": "Schriber",
"affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology",
"@id": "https://orcid.org/0000-0001-6906-8191",
"identifier": "https://github.com/jeffschriber"
},
{
"@type": "Person",
"givenName": "C.",
"additionalName": "David",
"familyName": "Sherrill",
"affiliation": "Center for Computational Molecular Science and Technology, Georgia Institute of Technology",
"@id": "https://orcid.org/0000-0002-5570-7666",
"identifier": "https://github.com/CDSherrill"
},
{
"@type": "Person",
"givenName": "Andrew",
"additionalName": "C.",
"familyName": "Simmonett",
"affiliation": "National Institutes of Health -- National Heart, Lung and Blood Institute",
"@id": "https://orcid.org/0000-0002-5921-9272",
"identifier": "https://github.com/andysim"
},
{
"@type": "Person",
"givenName": "Johannes",
"familyName": "Steinmetzer",
"affiliation": "Friedrich-Schiller-University Jena",
"@id": "https://orcid.org/0000-0003-2493-6893",
"identifier": "https://github.com/eljost"
},
{
"@type": "Person",
"givenName": "Justin",
"additionalName": "M.",
"familyName": "Turney",
"affiliation": "Center for Computational Quantum Chemistry, University of Georgia",
"@id": "https://orcid.org/0000-0003-3659-0711",
"identifier": "https://github.com/jturney"
},
{
"@type": "Person",
"givenName": "Jeffrey",
"additionalName": "R.",
"familyName": "Wagner",
"affiliation": "Open Force Field Initiative",
"@id": "https://orcid.org/0000-0001-6448-0873",
"identifier": "https://github.com/j-wags"
},
{
"@type": "Person",
"givenName": "Logan",
"familyName": "Ward",
"affiliation": "Data Science and Learning Division, Argonne National Laboratory",
"@id": "https://orcid.org/0000-0002-1323-5939",
"identifier": "https://github.com/WardLT"
},
{
"@type": "Person",
"givenName": "Matthew",
"familyName": "Welborn",
"affiliation": "Entos, Inc.",
"identifier": "https://github.com/mattwelborn"
},
{
"@type": "Person",
"givenName": "Theresa",
"additionalName": "L.",
"familyName": "Windus",
"affiliation": "Department of Chemistry, Iowa State University",
"@id": "https://orcid.org/0000-0001-6065-3167",
"identifier": "https://github.com/twindus"
},
{
"@type": "Person",
"givenName": "Roberto",
"familyName": "Di Remigio",
"affiliation": "Hylleraas Centre for Quantum Molecular Sciences, UiT -- The Arctic University of Norway",
"@id": "https://orcid.org/0000-0002-5452-9239",
"identifier": "https://github.com/robertodr"
},
{
"@type": "Person",
"givenName": "Maximilian",
"familyName": "Scheurer",
"affiliation": "Interdisciplinary Center for Scientific Computing, Heidelberg University",
"@id": "https://orcid.org/0000-0003-0592-3464",
"identifier": "https://github.com/maxscheurer"
},
{
"@type": "Person",
"givenName": "Michael",
"additionalName": "F.",
"familyName": "Herbst",
"affiliation": "Inria Paris and CERMICS, École des Ponts ParisTech",
"@id": "https://orcid.org/0000-0003-0378-7921",
"identifier": "https://github.com/mfherbst"
},
{
"@type": "Person",
"givenName": "Holger",
"familyName": "Kruse",
"affiliation": "Institute of Biophysics of the CAS, v.v.i., Czech Republic",
"@id": "https://orcid.org/0000-0002-0560-1513",
"identifier": "https://github.com/hokru"
},
{
"@type": "Person",
"givenName": "Colton",
"familyName": "Hicks",
"affiliation": "Stanford University",
"@id": "https://orcid.org/0000-0003-2834-318X",
"identifier": "https://github.com/coltonbh"
}
],
"developmentStatus": "active",
"downloadUrl": "https://github.com/MolSSI/QCEngine",
"keywords": [
"quantum-chemistry",
"computational-chemistry",
"chemistry",
"physics"
],
"maintainer": "https://orcid.org/0000-0002-7961-7016",
"programmingLanguage": [
"Python"
]
}
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
Top Committers
| Name | 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... | ||
Committer Domains (Top 20 + Academic)
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
Pull Request Labels
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.
- Homepage: https://github.com/MolSSI/QCEngine
- Documentation: https://qcengine.readthedocs.io/
- License: BSD-3C
-
Latest release: 0.33.0
published 5 months ago
Rankings
conda-forge.org: qcengine
- Homepage: http://github.com/MolSSI/QCEngine
- License: BSD-3-Clause
-
Latest release: 0.25.0
published about 3 years ago
Rankings
Dependencies
- JamesIves/github-pages-deploy-action 4.1.1 composite
- actions/checkout v2 composite
- codecov/codecov-action v1 composite
- conda-incubator/setup-miniconda v2 composite
- actions/checkout v1 composite
- actions/setup-python v1 composite
- pyyaml *
- actions/checkout v3 composite
- github/codeql-action/analyze v2 composite
- github/codeql-action/autobuild v2 composite
- github/codeql-action/init v2 composite