aiida-crystal-dft

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

https://github.com/tilde-lab/aiida-crystal-dft

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 2 DOI reference(s) in README
✓
Academic publication links
Links to: zenodo.org
○
Committers with academic emails
○
Institutional organization owner
○
JOSS paper metadata
○
Scientific vocabulary similarity
Low similarity (4.9%) to scientific vocabulary

Keywords

aiida aiida-plugin atomistic-simulations quantum-chemistry

Keywords from Contributors

materials-science computational-chemistry upscale scheduler queues materials-informatics hetzner-cloud hetzner-api hetzner azure-cloud-services

Last synced: 6 months ago · JSON representation ·

Repository

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

Basic Info

Host: GitHub
Owner: tilde-lab
License: mit
Language: Python
Default Branch: master
Homepage:
Size: 1.06 MB

Statistics

Stars: 3
Watchers: 3
Forks: 4
Open Issues: 19
Releases: 5

Topics

aiida aiida-plugin atomistic-simulations quantum-chemistry

Created about 7 years ago · Last pushed 6 months ago

Metadata Files

Readme License Citation

README.md

aiida-crystal-dft

This is the AiiDA plugin for running the CRYSTAL code, spin-off from the aiida-crystal17 plugin by Chris Sewell.

Installation

As of now, the development version can be installed: ```shell

git clone aiida-crystal-dft pip install -e aiida-crystal-dft ```

Usage

The plugin can be used as any other AiiDA plugin.

License

MIT © Andrey Sobolev and Evgeny Blokhin, Tilde Materials Informatics

Owner

Name: Tilde
Login: tilde-lab
Kind: organization
Email: support@tilde.pro
Location: The Internet

Website: https://tilde.pro
Repositories: 27
Profile: https://github.com/tilde-lab

Tilde Materials Informatics Virtual Lab

Citation (CITATION.cff)

cff-version: 1.2.0
title: AiiDA plugin for CRYSTAL code
type: software
license: MIT
authors:
  - given-names: Andrey
    family-names: Sobolev
    orcid: 'https://orcid.org/0000-0001-5086-6601'
  - given-names: Evgeny
    family-names: Blokhin
    orcid: 'https://orcid.org/0000-0002-5333-3947'
doi: 10.5281/zenodo.7693237
url: 'https://aiidateam.github.io/aiida-registry/plugins/aiida-crystal-dft.html'
repository-code: 'https://github.com/tilde-lab/aiida-crystal-dft'
keywords:
  - quantum chemistry
  - AiiDA
  - atomistic simulations
  - CRYSTAL code

GitHub Events

Total

Issues event: 2
Issue comment event: 3
Push event: 1
Pull request review event: 1
Pull request event: 1

Last Year

Issues event: 2
Issue comment event: 3
Push event: 1
Pull request review event: 1
Pull request event: 1

Committers

Last synced: 10 months ago

All Time

Total Commits: 313
Total Committers: 7
Avg Commits per committer: 44.714
Development Distribution Score (DDS): 0.24

Past Year

Commits: 9
Committers: 2
Avg Commits per committer: 4.5
Development Distribution Score (DDS): 0.444

Top Committers

Name	Email	Commits
Andrey Sobolev	a**v@g**m	238
Evgeny Blokhin	eb@t****o	56
Sergey Korolev	k**g@g**m	7
Anton Domnin	a**n@g**m	5
Andrey Sobolev	s**n@s**u	4
whitesource-bolt-for-github[bot]	w****]	2
LGTM Migrator	l****r	1

Committer Domains (Top 20 + Academic)

susu.ru: 1 tilde.pro: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 59
Total pull requests: 20
Average time to close issues: 5 months
Average time to close pull requests: 5 days
Total issue authors: 4
Total pull request authors: 5
Average comments per issue: 1.58
Average comments per pull request: 0.95
Merged pull requests: 16
Bot issues: 12
Bot pull requests: 1

Past Year

Issues: 2
Pull requests: 2
Average time to close issues: N/A
Average time to close pull requests: 2 days
Issue authors: 2
Pull request authors: 1
Average comments per issue: 0.0
Average comments per pull request: 0.5
Merged pull requests: 1
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

blokhin (45)
mend-bolt-for-github[bot] (12)
ltalirz (1)
akvatol (1)

Pull Request Authors

blokhin (11)
akvatol (6)
knopki (1)
lgtm-com[bot] (1)
ansobolev (1)

Top Labels

Issue Labels

enhancement (14) security vulnerability (12) bug (11) blocker (4) invalid (2) question (2) help wanted (2)

Pull Request Labels

enhancement (2) help wanted (2)

Packages

Total packages: 1
Total downloads:
- pypi 27 last-month

Total dependent packages: 0
Total dependent repositories: 0
Total versions: 1
Total maintainers: 3

pypi.org: aiida-crystal-dft

Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the cloud infrastructures (currently, MPDS)

Homepage: https://github.com/tilde-lab/aiida-crystal-dft
Documentation: https://aiida-crystal-dft.readthedocs.io/
License: MIT
Latest release: 0.4
published almost 6 years ago

Versions: 1
Dependent Packages: 0
Dependent Repositories: 0
Downloads: 27 Last month

Rankings

Dependent packages count: 10.1%

Forks count: 16.8%

Stargazers count: 27.8%

Average: 32.4%

Downloads: 39.8%

Dependent repos count: 67.3%

Maintainers (3)

tilde ansobolev knopki

Last synced: 6 months ago

Dependencies

.github/workflows/codeql.yml actions

actions/checkout v3 composite
github/codeql-action/analyze v2 composite
github/codeql-action/autobuild v2 composite
github/codeql-action/init v2 composite

.github/workflows/python-ci.yml actions

actions/checkout v3 composite
actions/setup-python v4 composite
rabbitmq * docker

.github/workflows/sonarcloud.yml actions

SonarSource/sonarcloud-github-action master composite
actions/checkout v2 composite

pyproject.toml pypi

aiida-core >= 2.0.2
ase >= 3.19
click >= 7.1.1
jinja2 >= 2.10
jsonschema >= 3.0.1
mpds_client >= 0.24
numpy >= 1.17.5
packaging *
pycrystal >= 1.0.10
pyparsing > 2.3.1
scipy >= 1.2.1
spglib >= 1.16.0