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https://github.com/boothgroup/pyscf

Python module for quantum chemistry

https://github.com/boothgroup/pyscf

Science Score: 23.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ○
    CITATION.cff file
  • ○
    codemeta.json file
  • ○
    .zenodo.json file
  • ✓
    DOI references
    Found 6 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: wiley.com
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (11.9%) to scientific vocabulary
Last synced: 9 months ago · JSON representation

Repository

Python module for quantum chemistry

Basic Info
  • Host: GitHub
  • Owner: BoothGroup
  • License: apache-2.0
  • Language: Python
  • Default Branch: master
  • Homepage:
  • Size: 98 MB
Statistics
  • Stars: 3
  • Watchers: 1
  • Forks: 0
  • Open Issues: 1
  • Releases: 0
Fork of pyscf/pyscf
Created over 5 years ago · Last pushed about 3 years ago
Metadata Files
Readme Changelog Contributing License

README.md

Python-based Simulations of Chemistry Framework

Build Status codecov

2022-09-21

Installation

  • Install stable release

    pip install pyscf

  • (Optionally) Extensions projects geomopt, dftd3, dmrgscf, doci, icmpspt, properties, semiempirical, shciscf ... (more on https://github.com/pyscf) can be installed using pip

    pip install pyscf[all]

Install an individual extension

    pip install pyscf[dftd3]

Citing PySCF

The following paper should be cited in publications utilizing the PySCF program package:

PySCF: the Python‐based simulations of chemistry framework, Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, E. R. Sayfutyarova, S. Sharma, S. Wouters, G. K.-L. Chan (2018), WIREs Comput. Mol. Sci., 8: e1340. doi:10.1002/wcms.1340

Recent developments in the PySCF program package, Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan, J. Chem. Phys., 153, 024109 (2020). doi:10.1063/5.0006074

Bug reports and feature requests

Please submit tickets on the issues page.

Owner

  • Name: BoothGroup
  • Login: BoothGroup
  • Kind: organization

GitHub Events

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Dependencies

.github/workflows/ci.yml actions
  • actions/checkout v2 composite
  • actions/checkout v3 composite
  • actions/setup-python v2 composite
  • codecov/codecov-action v1.0.13 composite
  • docker/setup-qemu-action v2 composite
.github/workflows/lint.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
.github/workflows/publish.yml actions
  • actions/checkout v2 composite
  • actions/setup-python v2 composite
  • battila7/get-version-action v2 composite
  • docker/build-push-action v2 composite
  • docker/login-action v1 composite
  • docker/setup-qemu-action v1 composite
  • docker://pyscf/pyscf-pypa-env latest composite
  • pypa/gh-action-pypi-publish release/v1 composite
.github/workflows/release_tag.yml actions
  • actions/checkout v2 composite
  • actions/create-release v1 composite
docker/Dockerfile docker
  • python 3.7-slim build
docker/conda-env/Dockerfile docker
  • continuumio/miniconda3 4.7.10 build
docker/pypa-env/Dockerfile docker
  • quay.io/pypa/manylinux2010_x86_64 2022-06-05-61145a4 build
setup.py pypi
  • h5py >=2.7
  • numpy >=1.13,
  • scipy_version ,