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https://github.com/aiidateam/aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

https://github.com/aiidateam/aiida-common-workflows

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
  • ✓
    DOI references
    Found 66 DOI reference(s) in README
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 24 committers (4.2%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (10.5%) to scientific vocabulary

Keywords

aiida common-workflows dft

Keywords from Contributors

ab-initio materials-science density-functional-theory kohn-sham materials materials-informatics plane-wave electronic-structure computational-materials-science condensed-matter-physics
Last synced: 5 months ago · JSON representation

Repository

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

Basic Info
Statistics
  • Stars: 54
  • Watchers: 13
  • Forks: 37
  • Open Issues: 49
  • Releases: 0
Topics
aiida common-workflows dft
Created about 6 years ago · Last pushed over 1 year ago
Metadata Files
Readme Changelog License

README.md

AiiDA common workflows (ACWF) package: aiida-common-workflows

AiiDA common workflows (Image © Giovanni Pizzi, 2021)

The AiiDA common workflows (ACWF) project provides computational workflows, implemented in AiiDA, to compute various material properties using any of the quantum engines that implement it. The distinguishing feature is that the interfaces of the AiiDA common workflows are uniform, independent of the quantum engine that is used underneath to perform the material property simulations. These common interfaces make it trivial to switch from quantum engine. In addition to the common interface, the workflows provide input generators that automatically define the required inputs for a given task and desired computational precision. For more information, please refer to the online documentation.

How to cite

If you use the workflow of this package, please cite the paper in which the work is presented:

S. P. Huber et al., npj Comput. Mater. 7, 136 (2021); doi:10.1038/s41524-021-00594-6

In addition, if you run the common workflows, please also cite:

  1. The AiiDA engine that manages the simulations and stores the provenance:
  1. the quantum engine(s) that you will use. We provide below a table of references for your convenience.

Engine | DOIs or URLs to be cited ---------------- | ---------------------------- ABINIT | 10.1016/j.cpc.2016.04.003 10.1016/j.cpc.2019.107042 10.1063/1.5144261 BigDFT | 10.1063/5.0004792 CASTEP | 10.1524/zkri.220.5.567.65075 CP2K | 10.1002/wcms.1159 10.1063/5.0007045 FLEUR | https://www.flapw.de Gaussian | see instructions here GPAW | 10.1103/PhysRevB.71.035109 10.1088/0953-8984/22/25/253202 NWChem | 10.1063/5.0004997 ORCA | 10.1002/wcms.81 10.1002/wcms.1327 Quantum ESPRESSO | 10.1088/0953-8984/21/39/395502 10.1088/1361-648x/aa8f79 SIESTA | 10.1063/5.0005077 10.1088/0953-8984/14/11/302 VASP | 10.1103/physrevb.54.11169 10.1103/physrevb.59.1758 WIEN2k | 10.1063/1.5143061

Examples of use

This AiiDA common workflows package was used as the core engine to run all simulations for the paper:

E. Bosoni et al., How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nat. Rev. Phys. 6, 45 (2024)

The corresponding scripts to run simulations and analyze the data can be found on the acwf-verification-scripts GitHub repository.

Owner

  • Name: AiiDA team
  • Login: aiidateam
  • Kind: organization

The development team of AiiDA

GitHub Events

Total
  • Watch event: 3
  • Issue comment event: 2
  • Member event: 1
  • Push event: 1
  • Pull request review event: 1
  • Pull request event: 3
  • Fork event: 5
Last Year
  • Watch event: 3
  • Issue comment event: 2
  • Member event: 1
  • Push event: 1
  • Pull request review event: 1
  • Pull request event: 3
  • Fork event: 5

Committers

Last synced: 9 months ago

All Time
  • Total Commits: 255
  • Total Committers: 24
  • Avg Commits per committer: 10.625
  • Development Distribution Score (DDS): 0.584
Past Year
  • Commits: 1
  • Committers: 1
  • Avg Commits per committer: 1.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Sebastiaan Huber m****l@s****t 106
Emanuele Bosoni 3****e 59
Marnik Bercx m****x@g****m 12
Giovanni Pizzi g****i@e****h 11
Jens Broeder b****j 10
Aliaksandr Yakutovich y****a@g****m 8
Austin Zadoks z****7@g****m 8
Bonan Zhu 3****n 7
Kristjan Eimre e****k 5
Sebastiaan Huber a****r@m****m 4
ConradJohnston 4****n 4
Austin Zadoks a****s@p****e 4
adegomme 1****e 3
Pezhman Zarabadi-Poor p****p@g****m 2
Samuel Poncé s****n@g****m 2
Espen e****n@s****o 2
Henning Janssen h****n@g****t 1
Hossein Mirhosseini 8****i 1
Sudarshan Vijay 4****1 1
Timo Reents 7****s 1
Tiziano Müller tm@d****h 1
linuxrider l****r@w****e 1
Espen e****n@s****o 1
ljbeal 3****l 1
Committer Domains (Top 20 + Academic)
sintef.no: 1 dev-zero.ch: 1 gmx.net: 1 sigma2.no: 1 pm.me: 1 microsoft.com: 1 epfl.ch: 1 sphuber.net: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 49
  • Total pull requests: 94
  • Average time to close issues: 7 months
  • Average time to close pull requests: about 2 months
  • Total issue authors: 12
  • Total pull request authors: 20
  • Average comments per issue: 2.88
  • Average comments per pull request: 2.44
  • Merged pull requests: 71
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 5
  • Average time to close issues: N/A
  • Average time to close pull requests: about 17 hours
  • Issue authors: 0
  • Pull request authors: 2
  • Average comments per issue: 0
  • Average comments per pull request: 0.8
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • bosonie (16)
  • giovannipizzi (7)
  • sphuber (6)
  • mbercx (6)
  • zooks97 (2)
  • atztogo (2)
  • ltalirz (2)
  • broeder-j (1)
  • chrisjsewell (1)
  • dev-zero (1)
  • sponce24 (1)
  • bastonero (1)
Pull Request Authors
  • sphuber (41)
  • bosonie (19)
  • mkrack (6)
  • mbercx (6)
  • giovannipizzi (5)
  • t-reents (4)
  • dev-zero (3)
  • azadoks (3)
  • zhubonan (3)
  • linuxrider (2)
  • espenfl (2)
  • janssenhenning (2)
  • bastonero (1)
  • rubel75 (1)
  • yakutovicha (1)
Top Labels
Issue Labels
question (4) topic/bands-dos (4) topic/install (4) topic/magnetism (3) topic/protocol (3) bug (2) type/new (2) type/improve (2) enhancement (1) topic/overrides (1) type/docs (1) type/bug (1)
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 44 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 3
  • Total maintainers: 1
pypi.org: aiida-common-workflows

Package that defines common interfaces for workflows that are implemented in AiiDA for various quantum engines.

  • Versions: 3
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 44 Last month
Rankings
Forks count: 7.6%
Dependent packages count: 10.1%
Stargazers count: 10.2%
Average: 14.8%
Dependent repos count: 21.5%
Downloads: 24.8%
Maintainers (1)
sphuber
Last synced: 6 months ago

Dependencies

.github/workflows/ci.yml actions
  • actions/cache v1 composite
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • rabbitmq latest docker
pyproject.toml pypi
  • abipy *
  • aiida-abinit ~=0.4.0
  • aiida-bigdft >=0.2.6
  • aiida-castep >=1.2.0a5
  • aiida-core [atomic_tools]~=1.6
  • aiida-cp2k ~=1.3
  • aiida-fleur >=1.3.0
  • aiida-gaussian *
  • aiida-nwchem >=2.1.0
  • aiida-orca *
  • aiida-pseudo >=0.6.0
  • aiida-quantumespresso ~=3.4,>=3.4.1
  • aiida-siesta >=1.2.0
  • aiida-vasp *
  • ase !=3.20.*
  • masci-tools ~=0.9
  • numpy <1.24.0
  • pint ~=0.16
  • pymatgen >=2022.1.20
  • sqlalchemy <1.4
.github/workflows/cd.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v4 composite
  • rabbitmq latest docker