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QMCTorch

QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems - Published in JOSS (2023)

https://github.com/nlesc-jcer/qmctorch

Science Score: 93.0%

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
    Found 7 DOI reference(s) in README and JOSS metadata
  • ✓
    Academic publication links
    Links to: joss.theoj.org, zenodo.org
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software

Scientific Fields

Mathematics Computer Science - 84% confidence
Last synced: 6 months ago · JSON representation

Repository

Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems

Basic Info
Statistics
  • Stars: 28
  • Watchers: 5
  • Forks: 1
  • Open Issues: 12
  • Releases: 6
Created almost 6 years ago · Last pushed 10 months ago
Metadata Files
Readme Changelog Contributing License Code of conduct

README.md

QMCTorch

Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems

PyPI version Build Status Coverage Status Codacy Badge DOI DOI Code style: black

Installation

Clone the repository and install the code from source or use the Python package manager:

pip install qmctorch

Documentation

https://qmctorch.readthedocs.io

Owner

  • Name: NLESC-JCER
  • Login: NLESC-JCER
  • Kind: organization

JOSS Publication

QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems
Published
November 21, 2023
DOI
Volume 8, Issue 91, Page 5472
Authors
Nicolas Renaud ORCID
Netherlands eScience Center, Science Park 402, 1098 XH Amsterdam, The Netherlands
Editor
Jarvist Moore Frost ORCID
Tags
Deep Learning Quantum Chemistry Monte Carlo Molecular Systems
View PDF Review Thread Software Archive

GitHub Events

Total
  • Create event: 25
  • Release event: 2
  • Issues event: 7
  • Watch event: 5
  • Delete event: 24
  • Issue comment event: 12
  • Push event: 150
  • Pull request event: 38
  • Fork event: 1
Last Year
  • Create event: 25
  • Release event: 2
  • Issues event: 7
  • Watch event: 5
  • Delete event: 24
  • Issue comment event: 12
  • Push event: 150
  • Pull request event: 38
  • Fork event: 1

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 1,468
  • Total Committers: 4
  • Avg Commits per committer: 367.0
  • Development Distribution Score (DDS): 0.039
Past Year
  • Commits: 198
  • Committers: 1
  • Avg Commits per committer: 198.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
NicoRenaud n****d@g****m 1,411
matthijs m****1@g****m 40
felipez t****l@g****m 16
local_renaud r****d@c****l 1
Committer Domains (Top 20 + Academic)
ccpgate.tnw.utwente.nl: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 51
  • Total pull requests: 115
  • Average time to close issues: over 1 year
  • Average time to close pull requests: about 1 month
  • Total issue authors: 9
  • Total pull request authors: 5
  • Average comments per issue: 0.92
  • Average comments per pull request: 0.08
  • Merged pull requests: 93
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 2
  • Pull requests: 39
  • Average time to close issues: 8 days
  • Average time to close pull requests: 6 days
  • Issue authors: 2
  • Pull request authors: 1
  • Average comments per issue: 3.0
  • Average comments per pull request: 0.0
  • Merged pull requests: 29
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • NicoRenaud (34)
  • felipeZ (7)
  • scemama (4)
  • tonnylou44853 (1)
  • currymj (1)
  • Luuk-Renden (1)
  • Konjkov (1)
  • f-fathurrahman (1)
  • fabian-sp (1)
Pull Request Authors
  • NicoRenaud (101)
  • felipeZ (6)
  • matthijsdewit111 (4)
  • Rik-Breebaart (1)
  • Luuk-Renden (1)
Top Labels
Issue Labels
enhancement (12) bug (9) use case (1)
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 116 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 7
  • Total maintainers: 1
pypi.org: qmctorch

Pytorch Implementation of Quantum Monte Carlo

  • Versions: 7
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 116 Last month
Rankings
Dependent packages count: 10.1%
Stargazers count: 13.0%
Average: 16.3%
Downloads: 17.9%
Forks count: 19.1%
Dependent repos count: 21.5%
Maintainers (1)
nico_reno
Last synced: 6 months ago

Dependencies

setup.py pypi
  • argparse *
  • matplotlib *
  • mendeleev *
  • mpi4py *
  • numpy *
  • plams *
  • pyscf *
  • scipy *
  • torch *
  • tqdm *
  • twiggy *
.github/workflows/build.yml actions
  • actions/checkout v4 composite
  • coverallsapp/github-action master composite
  • s-weigand/setup-conda v1 composite
  • styfle/cancel-workflow-action 0.12.0 composite
.github/workflows/draft-pdf.yml actions
  • actions/checkout v3 composite
  • actions/upload-artifact v1 composite
  • openjournals/openjournals-draft-action master composite
docs/requirements.txt pypi
  • ipykernel *
  • nbsphinx *
  • sphinx >=1.4
  • sphinx_rtd_theme *