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quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

https://github.com/quantum-accelerators/quacc

Science Score: 67.0%

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

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 5 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (14.1%) to scientific vocabulary

Keywords

chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow
Last synced: 6 months ago · JSON representation ·

Repository

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Basic Info
Statistics
  • Stars: 222
  • Watchers: 3
  • Forks: 61
  • Open Issues: 32
  • Releases: 0
Topics
chemistry computational-materials-science database dft high-throughput hpc python quantum-chemistry quantum-mechanics workflow
Created about 4 years ago · Last pushed 6 months ago
Metadata Files
Readme Changelog License Code of conduct Citation Codeowners Security

README.md


quacc – The Quantum Accelerator 🦆

codecov Python - Version PyPI - Version DOI

quacc is a flexible platform for computational materials science 💎 and quantum chemistry 🧪 that is built for the big data era 🔥. It is maintained by the Rosen Research Group at Princeton University.

  • quacc makes it possible to easily run pre-made computational materials science workflows that can be efficiently dispatched anywhere: locally, HPC, the cloud, or any combination thereof.

  • quacc gives you the freedom of choice. Through a single, unified interface to several workflow management solutions, you can use what best suits your unique computing needs.

  • quacc leverages community resources so we don't reinvent the wheel. It is built around the Atomic Simulation Environment and much of the software infrastructure powering the Materials Project.

Documentation 📖

Learn More Here!

... or skip to one of the following sections:

Citation 📝

If you use quacc in your work, please cite it as follows:

  • quacc – The Quantum Accelerator, https://doi.org/10.5281/zenodo.7720998.

License ⚖️

quacc is released under a BSD 3-Clause license.

Owner

  • Name: Rosen Research Group
  • Login: Quantum-Accelerators
  • Kind: organization
  • Location: United States of America

Citation (CITATION.cff) 

authors:
  - affiliation: >-
      Department of Chemical and Biological Engineering, Princeton University
    email: asrosen@princeton.edu
    family-names: Rosen
    given-names: Andrew
    orcid: "https://orcid.org/0000-0002-0141-7006"
cff-version: 1.2.0
doi: 10.5281/zenodo.7720998
message: >-
  Please cite this work as follows if you use quacc.
title: >-
  quacc – The Quantum Accelerator
url: https://github.com/Quantum-Accelerators/quacc

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 204
  • Total pull requests: 2,372
  • Average time to close issues: about 1 month
  • Average time to close pull requests: 2 days
  • Total issue authors: 17
  • Total pull request authors: 33
  • Average comments per issue: 0.62
  • Average comments per pull request: 1.48
  • Merged pull requests: 1,820
  • Bot issues: 3
  • Bot pull requests: 1,037
Past Year
  • Issues: 16
  • Pull requests: 766
  • Average time to close issues: 4 days
  • Average time to close pull requests: 1 day
  • Issue authors: 9
  • Pull request authors: 15
  • Average comments per issue: 1.06
  • Average comments per pull request: 1.67
  • Merged pull requests: 609
  • Bot issues: 1
  • Bot pull requests: 533
View more stats
Top Authors
Issue Authors
  • Andrew-S-Rosen (140)
  • tomdemeyere (19)
  • arosen93 (17)
  • zulissimeta (10)
  • yw-fang (3)
  • BCAyers2000 (2)
  • wladerer (2)
  • honghuikim (2)
  • misko (1)
  • deepsource-autofix[bot] (1)
  • samblau (1)
  • lbluque (1)
  • dependabot[bot] (1)
  • DanielYang59 (1)
  • ericyuan00000 (1)
Pull Request Authors
  • Andrew-S-Rosen (1,080)
  • dependabot[bot] (957)
  • tomdemeyere (76)
  • arosen93 (51)
  • deepsource-autofix[bot] (47)
  • zulissimeta (38)
  • pre-commit-ci[bot] (31)
  • Nekkrad (13)
  • AitElBadaoui (7)
  • kumaranu (7)
  • honghuikim (6)
  • mhbarrie (6)
  • nerdwarrior (5)
  • benshi97 (5)
  • BCAyers2000 (4)
Top Labels
Issue Labels
enhancement (65) bug (41) documentation (20) tests (18) housekeeping (13) good-first-issue (11) github_actions (11) help wanted (10) high-priority (8) dependencies (6) Espresso (5) Q-Chem (4) VASP (4) help-wanted (3) New Recipe (3) Prefect (2) ONETEP (1) python (1) EMT (1) ORCA (1)
Pull Request Labels
dependencies (963) python (941) enhancement (20) Espresso (15) New Recipe (14) housekeeping (11) VASP (9) Q-Chem (6) tests (4) github_actions (4) bug (3) waiting-for-upstream (3) NewtonNet (2)

Packages

  • Total packages: 2
  • Total downloads:
    • pypi 2,324 last-month
  • Total dependent packages: 0
    (may contain duplicates)
  • Total dependent repositories: 1
    (may contain duplicates)
  • Total versions: 100
  • Total maintainers: 1
pypi.org: quacc

A platform to enable high-throughput, database-driven quantum chemistry and computational materials science

  • Versions: 99
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 2,324 Last month
Rankings
Downloads: 10.0%
Dependent packages count: 10.0%
Average: 13.9%
Dependent repos count: 21.8%
Maintainers (1)
arosen
Last synced: 6 months ago
conda-forge.org: quacc
  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent repos count: 34.0%
Average: 44.4%
Stargazers count: 44.6%
Forks count: 47.7%
Dependent packages count: 51.2%
Last synced: 6 months ago

Dependencies

.github/workflows/tests.yaml actions
  • actions/cache v3 composite
  • actions/checkout v3 composite
  • actions/setup-python v3 composite
  • codecov/codecov-action v2 composite
  • conda-incubator/setup-miniconda v2 composite
.github/workflows/release.yaml actions
  • actions/checkout v4 composite
  • actions/setup-python v5 composite
  • pypa/gh-action-pypi-publish release/v1 composite
tests/requirements-covalent.txt pypi
  • covalent ==0.227.0rc0 test
  • covalent-hpc-plugin ==0.0.8 test
tests/requirements-dask.txt pypi
  • dask ==2023.12.1 test
  • dask-jobqueue ==0.8.2 test
tests/requirements-defects.txt pypi
  • pymatgen-analysis-defects ==2023.12.14 test
  • shakenbreak ==3.2.3 test
tests/requirements-jobflow.txt pypi
  • fireworks ==2.0.3 test
  • jobflow ==0.1.15 test
tests/requirements-mlp.txt pypi
  • chgnet ==0.3.3 test
  • matgl ==0.9.1 test
tests/requirements-newtonnet.txt pypi
  • newtonnet ==1.1.1 test
  • sella ==2.3.2 test
tests/requirements-parsl.txt pypi
  • parsl ==2023.12.4 test
tests/requirements-phonopy.txt pypi
  • phonopy ==2.21.0 test
tests/requirements-redun.txt pypi
  • redun ==0.17.0 test
tests/requirements-sella.txt pypi
  • sella ==2.3.2 test
tests/requirements-tblite.txt pypi
  • tblite ==0.3.0 test
tests/requirements.txt pypi
  • cclib ==1.8 test
  • custodian ==2023.10.9 test
  • emmet-core ==0.75.0 test
  • maggma ==0.60.0 test
  • monty ==2023.11.3 test
  • numpy ==1.26.2 test
  • psutil ==5.9.7 test
  • pydantic ==2.5.2 test
  • pydantic-settings ==2.1.0 test
  • pymatgen ==2023.12.18 test
.github/workflows/docs.yaml actions
  • actions/checkout v3 composite
  • actions/setup-python v4 composite
pyproject.toml pypi
  • ase @ https://gitlab.com/ase/ase/-/archive/master/ase-master.zip
  • atomate2 @ git+https://github.com/materialsproject/atomate2.git
  • cclib @ git+https://github.com/cclib/cclib.git
  • covalent >=0.224.0-rc.0
  • covalent-slurm-plugin >=0.16.0rc0
  • custodian >=2023.6.5
  • emmet-core >=0.51.11
  • maggma >=0.51.18
  • monty >=2023.4.10
  • numpy *
  • pydantic <2
  • pymatgen >=2023.6.23
tests/requirements-prefect.txt pypi
  • dask-jobqueue ==0.8.2 test
  • prefect ==2.14.14 test
  • prefect-dask ==0.2.6 test
tests/requirements-mp.txt pypi
  • pymatgen-io-validation ==0.0.1 test