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trexio

TREX I/O library

https://github.com/trex-coe/trexio

Science Score: 54.0%

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
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    2 of 15 committers (13.3%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (0.6%) to scientific vocabulary

Keywords

library quantum-chemistry wave-function
Last synced: 6 months ago · JSON representation ·

Repository

TREX I/O library

Basic Info
Statistics
  • Stars: 58
  • Watchers: 7
  • Forks: 21
  • Open Issues: 14
  • Releases: 14
Topics
library quantum-chemistry wave-function
Created about 5 years ago · Last pushed 6 months ago
Metadata Files
Readme Changelog License Citation Authors

README 

README.md

Owner

  • Name: TREX Center of Excellence
  • Login: TREX-CoE
  • Kind: organization
  • Location: Europe

Targeting REal chemical accuracy at the eXascale

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Scemama"
  given-names: "Anthony"
  orcid: "https://orcid.org/0000-0003-4955-7136"
- family-names: "Posenitskiy"
  given-names: "Evgeny"
  orcid: "https://orcid.org/0000-0002-1623-0594"
title: "TREX I/O library "
version: 2.3.1
date-released: 2023-04-26
url: "https://github.com/TREX-CoE/trexio"
preferred-citation:
  type: article
  authors:
  - family-names: "Posenitskiy"
    given-names: "Evgeny"
  - family-names: "et al."
    given-names: ""
  doi: "10.1063/5.0148161"
  journal: "The Journal of Chemical Physics"
  month: 5
  start: 174801 # First page number
  title: "TREXIO: A file format and library for quantum chemistry"
  issue: 17
  volume: 158
  year: 2023

GitHub Events

Total
  • Create event: 14
  • Release event: 1
  • Issues event: 28
  • Watch event: 12
  • Delete event: 9
  • Issue comment event: 139
  • Push event: 192
  • Pull request review comment event: 44
  • Pull request review event: 73
  • Pull request event: 48
  • Fork event: 8
Last Year
  • Create event: 14
  • Release event: 1
  • Issues event: 28
  • Watch event: 12
  • Delete event: 9
  • Issue comment event: 139
  • Push event: 192
  • Pull request review comment event: 44
  • Pull request review event: 73
  • Pull request event: 48
  • Fork event: 8

Committers

Last synced: over 1 year ago

All Time
  • Total Commits: 1,029
  • Total Committers: 15
  • Avg Commits per committer: 68.6
  • Development Distribution Score (DDS): 0.423
Past Year
  • Commits: 77
  • Committers: 8
  • Avg Commits per committer: 9.625
  • Development Distribution Score (DDS): 0.208
Top Committers
Name Email Commits
q-posev p****y@i****r 594
Anthony Scemama s****a@i****r 325
Evgeny Posenitskiy 4****v 40
q-posev q****v@t****e 38
Pablo Lopez Rios p****s@f****e 7
joguenzl j****l@m****e 6
q-posev e****p@q****m 6
q-posev p****s@o****x 4
Abdallah Ammar a****s@g****m 2
joguenzl j****l@g****m 2
Max Hoffer m****r@i****m 1
Otto Kohulak p****d@g****m 1
Stefano Battaglia s****a@c****h 1
q-posev p****y@g****m 1
kousuke-nakano 3****o 1
Committer Domains (Top 20 + Academic)
irsamc.ups-tlse.fr: 2 chem.uzh.ch: 1 idp14.benchmarkcenter.megware.com: 1 olympelogin1.bullx: 1 qubit-pharmaceuticals.com: 1 mailbox.tu-dresden.de: 1 fkf.mpg.de: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 71
  • Total pull requests: 125
  • Average time to close issues: 3 months
  • Average time to close pull requests: 26 days
  • Total issue authors: 16
  • Total pull request authors: 14
  • Average comments per issue: 1.92
  • Average comments per pull request: 1.39
  • Merged pull requests: 109
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 22
  • Pull requests: 34
  • Average time to close issues: 14 days
  • Average time to close pull requests: 13 days
  • Issue authors: 9
  • Pull request authors: 7
  • Average comments per issue: 1.86
  • Average comments per pull request: 2.68
  • Merged pull requests: 23
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • scemama (23)
  • q-posev (17)
  • stefabat (6)
  • ajmay81 (5)
  • erwan-privat (4)
  • v1j4y (3)
  • susilehtola (2)
  • wavefunction91 (2)
  • neelravi (2)
  • pjknowles (1)
  • krahmouasy (1)
  • Jellby (1)
  • robertodr (1)
  • eljost (1)
  • i-gianni (1)
Pull Request Authors
  • scemama (59)
  • q-posev (53)
  • Copilot (6)
  • sheepforce (5)
  • justemax (2)
  • AbdAmmar (2)
  • susilehtola (2)
  • pjknowles (2)
  • Krzmbrzl (2)
  • addman2 (2)
  • kousuke-nakano (1)
  • stefabat (1)
  • plopezrios (1)
  • joguenzl (1)
  • v1j4y (1)
Top Labels
Issue Labels
enhancement (18) bug (4) question (1) wontfix (1) good first issue (1)
Pull Request Labels
enhancement (1) documentation (1)

Packages

  • Total packages: 3
  • Total downloads:
    • pypi 1,269 last-month
    • cargo 4,478 total
  • Total dependent packages: 2
    (may contain duplicates)
  • Total dependent repositories: 1
    (may contain duplicates)
  • Total versions: 18
  • Total maintainers: 3
pypi.org: trexio

Python API of the TREXIO library

  • Versions: 11
  • Dependent Packages: 2
  • Dependent Repositories: 1
  • Downloads: 1,269 Last month
Rankings
Dependent packages count: 7.4%
Forks count: 11.0%
Stargazers count: 11.3%
Downloads: 11.4%
Average: 12.7%
Dependent repos count: 22.2%
Maintainers (2)
q-posev scemama
Last synced: 6 months ago
crates.io: trexio

TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and exchanging wave function parameters and matrix elements.

  • Versions: 5
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 4,478 Total
Rankings
Forks count: 15.7%
Stargazers count: 19.6%
Dependent repos count: 30.6%
Dependent packages count: 36.3%
Average: 40.1%
Downloads: 98.2%
Maintainers (1)
scemama
Last synced: 6 months ago
conda-forge.org: trexio

The TREXIO library defines a standard format for storing wave functions, together with an C-compatible API such that it can be easily used in any programming language.

  • Versions: 2
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Dependent repos count: 34.0%
Stargazers count: 43.4%
Average: 43.6%
Forks count: 46.0%
Dependent packages count: 51.2%
Last synced: 6 months ago

Dependencies

python/setup.py pypi
  • numpy >=1.17.3
.github/workflows/actions.yml actions
  • actions/checkout v2 composite
  • actions/upload-artifact 82c141cc518b40d92cc801eee768e7aafc9c2fa2 composite
  • actions/upload-artifact v2 composite
.github/workflows/build-wheels.yml actions
  • actions/checkout v2 composite
  • actions/download-artifact v2 composite
  • actions/setup-python v1 composite
  • actions/setup-python v2 composite
  • actions/upload-artifact v2 composite
  • dawidd6/action-download-artifact v2 composite
  • pypa/gh-action-pypi-publish master composite
.github/workflows/gh-pages.yml actions
  • JamesIves/github-pages-deploy-action 4.1.0 composite
  • actions/checkout v2 composite
python/requirements.txt pypi
  • numpy <1.23.0
  • numpy >=1.17.3
  • pkgconfig *
  • setuptools >=42
python/pyproject.toml pypi