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niupy

Open-source implementation of EOM-DSRG methods

https://github.com/shuhangli98/niupy

Science Score: 44.0%

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
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    Academic publication links
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    Academic email domains
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    Institutional organization owner
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    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (6.3%) to scientific vocabulary
Last synced: 6 months ago · JSON representation ·

Repository

Open-source implementation of EOM-DSRG methods

Basic Info
  • Host: GitHub
  • Owner: shuhangli98
  • License: mit
  • Language: Python
  • Default Branch: main
  • Homepage:
  • Size: 26.4 MB
Statistics
  • Stars: 3
  • Watchers: 2
  • Forks: 0
  • Open Issues: 1
  • Releases: 0
Created over 1 year ago · Last pushed 7 months ago
Metadata Files
Readme License Citation

README.md

NiuPy

NiuPy is a Python-based package of multireference electronic structure theories for simulating excited states. NiuPy currently implements equation-of-motion multireference driven similarity renormalization group (EOM-DSRG) methods.

How to install

Requirements

Installation

To install this package in editable (development) mode, run: bash pip install -e .

Copyright

Copyright (c) 2025, Shuhang Li shuhangli98@gmail.com

Acknowledgements

S.L. acknowledges the National Science Foundation and the Molecular Sciences Software Institute for financial support under Grant No. CHE-2136142.

Owner

  • Name: Shuhang Li
  • Login: shuhangli98
  • Kind: user
  • Location: Atlanta

PhD student @evangelistalab

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Li"
  given-names: "Shuhang"
  orcid: "https://orcid.org/0000-0002-1488-9897"
title: "niupy: Open-source implementation of EOM-DSRG methods"
version: 0.0.0
date-released: 2025-1-1
url: "https://github.com/shuhangli98/niupy"

GitHub Events

Total
  • Watch event: 3
  • Delete event: 19
  • Push event: 134
  • Pull request review comment event: 6
  • Pull request review event: 6
  • Pull request event: 29
  • Create event: 19
Last Year
  • Watch event: 3
  • Delete event: 19
  • Push event: 134
  • Pull request review comment event: 6
  • Pull request review event: 6
  • Pull request event: 29
  • Create event: 19

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 0
  • Total pull requests: 8
  • Average time to close issues: N/A
  • Average time to close pull requests: about 6 hours
  • Total issue authors: 0
  • Total pull request authors: 2
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 7
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 8
  • Average time to close issues: N/A
  • Average time to close pull requests: about 6 hours
  • Issue authors: 0
  • Pull request authors: 2
  • Average comments per issue: 0
  • Average comments per pull request: 0.0
  • Merged pull requests: 7
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
Pull Request Authors
  • brianz98 (10)
  • shuhangli98 (6)
Top Labels
Issue Labels
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Dependencies

.github/workflows/CI.yaml actions
  • actions/checkout v4 composite
  • codecov/codecov-action v1 composite
  • mamba-org/setup-micromamba v1 composite
pyproject.toml pypi