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https://github.com/aiida-vasp/aiida-vasp

A plugin to AiiDA for running simulations with VASP

https://github.com/aiida-vasp/aiida-vasp

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
    2 of 24 committers (8.3%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (15.6%) to scientific vocabulary

Keywords

ab-initio aiida aiida-vasp materials-science vasp

Keywords from Contributors

materials-informatics electronic-structure computational-materials-science materials computational-chemistry defects condensed-matter-physics crystallography density-functional-theory rabbitmq
Last synced: 9 months ago · JSON representation

Repository

A plugin to AiiDA for running simulations with VASP

Basic Info
Statistics
  • Stars: 55
  • Watchers: 8
  • Forks: 50
  • Open Issues: 76
  • Releases: 3
Topics
ab-initio aiida aiida-vasp materials-science vasp
Created over 9 years ago · Last pushed 9 months ago
Metadata Files
Readme Changelog License Authors

README.md

AiiDA VASP plugin

| Release | PyPI | PyPI| |:--------|:------ |:----| | Build | Coverage| Docs | | Stats | Dowloads | Commits |

This is a plugin to AiiDA to run calculations with the ab-initio program VASP.

Please have a look at the AiiDA-VASP documentation for instructions on how to install and use the plugin.

Installing the plugin

% Keep this comment as it is used for including these steps in the install section of the docs. % It includes everything past the next line. % Start installation description

  1. If you are already using AiiDA, simply activate the virtual environment associated with it, here assumed to be located in ~/env/aiida-vasp:

$ source ~/env/aiida-vasp/bin/activate

  1. Otherwise, set up a new virtual environment:

$ python -m venv ~/env/aiida-vasp

  1. And then enable the newly installed virtual environment:

$ source ~/env/aiida-vasp/bin/activate

  1. Install the AiiDA-VASP plugin (and AiiDA if that is not already installed):

$ (aiida-vasp) pip install aiida-vasp

If you need to install the compatibility release of AiiDA-VASP which works with AiiDA 1.6.4 you should instead install the plugin using pip install aiida-vasp=2.2, but this is not recommended and only mentioned for legacy support. For the legacy version you also most likely have to run reentry scan -r aiida after installing the plugin.

This will automatically install the AiiDA python package(s) as well as any other dependencies of the plugin and register all the plugin classes with AiiDA.

Please consider that AiiDA have prerequisite that needs to be installed and ensured working. The steps above will not take care of this for you. Please consult AiiDA prerequisites and follow the instructions therein.

% End installation description

Support

% Start support description

The development, maintenance and use of this plugin is considered a community effort. In order to facilitate for the community to contribute, we have established a space on Matrix that users can use to communicate. We encourage users to help each other. In addition, the development team is present in the space and users are free to ask. First consult the documentation of both AiiDA-VASP documentation and AiiDA documentation and also consider that the developers are not paid for this work. Please respect potential lead times in getting answers and be polite.

% End support description

Owner

  • Name: AiiDA-VASP
  • Login: aiida-vasp
  • Kind: organization

The team that works on the AiiDA VASP plugin and related activities.

GitHub Events

Total
  • Create event: 38
  • Issues event: 14
  • Release event: 2
  • Watch event: 11
  • Delete event: 32
  • Issue comment event: 86
  • Push event: 64
  • Pull request review comment event: 7
  • Pull request review event: 37
  • Pull request event: 98
  • Fork event: 6
Last Year
  • Create event: 38
  • Issues event: 14
  • Release event: 2
  • Watch event: 11
  • Delete event: 32
  • Issue comment event: 86
  • Push event: 64
  • Pull request review comment event: 7
  • Pull request review event: 37
  • Pull request event: 98
  • Fork event: 6

Committers

Last synced: over 2 years ago

All Time
  • Total Commits: 1,219
  • Total Committers: 24
  • Avg Commits per committer: 50.792
  • Development Distribution Score (DDS): 0.667
Past Year
  • Commits: 58
  • Committers: 6
  • Avg Commits per committer: 9.667
  • Development Distribution Score (DDS): 0.5
Top Committers
Name Email Commits
DropD r****n@g****h 406
Espen Flage-Larsen e****n@s****o 230
Bonan Zhu z****n@o****m 195
Martin Callsen m****n@u****e 124
Atsushi Togo a****o@g****m 84
Dominik Gresch g****d@g****h 42
Jonathan Chico j****o@s****m 38
Espen Flage-Larsen e****n@s****o 29
Espen e****l@o****o 17
lan496 k****8@g****m 11
Bonan Zhu z****n@o****m 7
Jonathan Chico j****o@g****m 7
Bonan Zhu 3****n 6
Sebastiaan Huber m****l@s****t 5
mcallsen 3****n 5
Rico Haeuselmann r****h@p****h 2
Martin Uhrin m****n@g****m 2
mwolloch m****h@u****t 2
Seán Kavanagh 5****e 2
Daniel Marchand d****d@g****m 1
Vladislav Nikolaev 5****t 1
DanielMarchand D****d@g****m 1
Jonathan Chico 3****o 1
Jason.Yu m****u@y****m 1
Committer Domains (Top 20 + Academic)
gmx.ch: 2 univie.ac.at: 1 phys.ethz.ch: 1 sphuber.net: 1 online.no: 1 sigma2.no: 1 sandvik.com: 1 ugent.be: 1 sintef.no: 1

Issues and Pull Requests

Last synced: 9 months ago

All Time
  • Total issues: 87
  • Total pull requests: 262
  • Average time to close issues: 8 months
  • Average time to close pull requests: 22 days
  • Total issue authors: 22
  • Total pull request authors: 10
  • Average comments per issue: 4.56
  • Average comments per pull request: 2.04
  • Merged pull requests: 232
  • Bot issues: 0
  • Bot pull requests: 87
Past Year
  • Issues: 8
  • Pull requests: 94
  • Average time to close issues: 19 minutes
  • Average time to close pull requests: 5 days
  • Issue authors: 4
  • Pull request authors: 6
  • Average comments per issue: 1.5
  • Average comments per pull request: 1.2
  • Merged pull requests: 78
  • Bot issues: 0
  • Bot pull requests: 65
View more stats
Top Authors
Issue Authors
  • espenfl (14)
  • JPchico (14)
  • Kaikennokuro (9)
  • atztogo (9)
  • zhubonan (9)
  • sylviancadars (8)
  • nkeilbart (5)
  • lan496 (3)
  • Feugmo (3)
  • mbercx (1)
  • pre-commit-ci[bot] (1)
  • BenDeVries856 (1)
  • hmhoseini (1)
  • mp-cms (1)
  • SmallBearC (1)
Pull Request Authors
  • pre-commit-ci[bot] (99)
  • espenfl (97)
  • zhubonan (50)
  • dependabot[bot] (28)
  • atztogo (17)
  • JPchico (14)
  • sphuber (5)
  • lan496 (3)
  • nkeilbart (3)
  • mbercx (2)
Top Labels
Issue Labels
code quality (4) feature (3) aiida-core 2.x (3) github_actions (2) p2 - nice to have (1)
Pull Request Labels
dependencies (28) github_actions (22) python (9)

Packages

  • Total packages: 2
  • Total downloads:
    • pypi 398 last-month
  • Total dependent packages: 3
    (may contain duplicates)
  • Total dependent repositories: 1
    (may contain duplicates)
  • Total versions: 17
  • Total maintainers: 5
pypi.org: aiida-vasp

AiiDA plugin for running VASP calculations and workflows.

  • Versions: 16
  • Dependent Packages: 3
  • Dependent Repositories: 1
  • Downloads: 398 Last month
Rankings
Dependent packages count: 2.3%
Forks count: 6.2%
Stargazers count: 10.0%
Average: 10.9%
Downloads: 14.2%
Dependent repos count: 21.7%
Maintainers (5)
sphuber atztogo zhubonan espenfl jpchico
Last synced: 9 months ago
conda-forge.org: aiida-vasp
  • Versions: 1
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Forks count: 25.9%
Dependent repos count: 34.0%
Average: 37.5%
Stargazers count: 39.1%
Dependent packages count: 51.2%
Last synced: 9 months ago

Dependencies

.github/workflows/ci.yml actions
  • actions/cache v1 composite
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • actions/upload-artifact v2 composite
  • codecov/codecov-action v2 composite
  • frabert/replace-string-action master composite
  • rabbitmq latest docker
.github/workflows/nightly.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • frabert/replace-string-action master composite
  • rtCamp/action-slack-notify master composite
  • rabbitmq latest docker
pyproject.toml pypi
  • aiida-core [atomic_tools]~=2.4
  • lxml *
  • packaging *
  • parsevasp ~=3.2
binder/environment.yml conda
  • aiida-core ~=2.0.1
  • pip
  • python ~=3.8