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https://github.com/pycalphad/pycalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

https://github.com/pycalphad/pycalphad

Science Score: 49.0%

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 2 DOI reference(s) in README
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    5 of 24 committers (20.8%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (17.9%) to scientific vocabulary

Keywords

calphad materials materials-science pycalphad python thermodynamics

Keywords from Contributors

sequencing distributed ecosystem-models parallel interactive openmp operating-system interpreter projection state-management
Last synced: 6 months ago · JSON representation

Repository

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

Basic Info
  • Host: GitHub
  • Owner: pycalphad
  • License: other
  • Language: Python
  • Default Branch: develop
  • Homepage: https://pycalphad.org
  • Size: 65.4 MB
Statistics
  • Stars: 326
  • Watchers: 26
  • Forks: 112
  • Open Issues: 45
  • Releases: 11
Topics
calphad materials materials-science pycalphad python thermodynamics
Created about 12 years ago · Last pushed 9 months ago
Metadata Files
Readme Changelog License

README.rst 

pycalphad, a library for the CALculation of PHAse Diagrams
==========================================================

.. image:: https://badges.gitter.im/Join%20Chat.svg
    :target: https://gitter.im/pycalphad/pycalphad
    :alt: Join the chat at https://gitter.im/pycalphad/pycalphad

.. image:: https://codecov.io/gh/pycalphad/pycalphad/branch/develop/graph/badge.svg?token=Fu7FJZeJu0
    :target: https://codecov.io/gh/pycalphad/pycalphad
    :alt: Test Coverage

.. image:: https://github.com/pycalphad/pycalphad/workflows/Tests/badge.svg
    :target: https://github.com/pycalphad/pycalphad/actions?query=workflow%3ATests
    :alt: Build Status

.. image:: https://img.shields.io/pypi/status/pycalphad.svg
    :target: https://pypi.python.org/pypi/pycalphad/
    :alt: Development Status

.. image:: https://img.shields.io/pypi/v/pycalphad.svg
    :target: https://pypi.python.org/pypi/pycalphad/
    :alt: Latest version

.. image:: https://img.shields.io/pypi/pyversions/pycalphad.svg
    :target: https://pypi.python.org/pypi/pycalphad/
    :alt: Supported Python versions

.. image:: https://img.shields.io/pypi/l/pycalphad.svg
    :target: https://pypi.python.org/pypi/pycalphad/
    :alt: License

**Note**: Unsolicited pull requests are _happily_ accepted!

pycalphad is a free and open-source Python library for
designing thermodynamic models, calculating phase diagrams and
investigating phase equilibria within the CALPHAD method. It
provides routines for reading Thermo-Calc TDB files and for
solving the multi-component, multi-phase Gibbs energy
minimization problem.

The purpose of this project is to provide any interested people
the ability to tinker with and improve the nuts and bolts of
CALPHAD modeling without having to be a computer scientist or
expert programmer.

For assistance in setting up your Python environment and/or
collaboration opportunities, please contact the author
by e-mail or using the issue tracker on GitHub.

pycalphad is licensed under the MIT License.
See LICENSE.txt for details.


Installation
------------
See `Installation Instructions`_.

Examples
--------
Jupyter notebooks with examples are available on `NBViewer`_ and `pycalphad.org`_.

Documentation
-------------
See the documentation on `pycalphad.org`_.

Getting Help
------------

Questions about installing and using pycalphad can be addressed in the `pycalphad Google Group`_.
Technical issues and bugs should be reported on on `GitHub`_.
A public chat channel is available on `Gitter`_.

.. _Gitter: https://gitter.im/pycalphad/pycalphad
.. _GitHub: https://github.com/pycalphad/pycalphad
.. _pycalphad Google Group: https://groups.google.com/d/forum/pycalphad

Citing
------

If you use pycalphad in your research, please consider citing the following work:

Otis, R. & Liu, Z.-K., (2017). pycalphad: CALPHAD-based Computational Thermodynamics in Python. Journal of Open Research Software. 5(1), p.1. DOI: http://doi.org/10.5334/jors.140

Acknowledgements
----------------
Development has been made possible in part through NASA Space Technology Research Fellowship (NSTRF) grant NNX14AL43H, and is supervised by `Prof. Zi-Kui Liu`_ in the `Department of Materials Science and Engineering`_ at the `Pennsylvania State University`_.
We would also like to acknowledge technical assistance on array computations from Denis Lisov.

.. _Installation Instructions: http://pycalphad.org/docs/latest/INSTALLING.html
.. _NBViewer: http://nbviewer.ipython.org/github/pycalphad/pycalphad/tree/master/examples/
.. _pycalphad.org: http://pycalphad.org/
.. _Prof. Zi-Kui Liu: http://www.phases.psu.edu/
.. _Department of Materials Science and Engineering: http://matse.psu.edu/
.. _Pennsylvania State University: http://www.psu.edu/

Owner

  • Name: pycalphad
  • Login: pycalphad
  • Kind: organization

Computational Thermodynamics in Python

GitHub Events

Total
  • Create event: 13
  • Issues event: 15
  • Watch event: 36
  • Delete event: 11
  • Member event: 1
  • Issue comment event: 51
  • Push event: 25
  • Pull request review comment event: 9
  • Pull request review event: 11
  • Pull request event: 35
  • Fork event: 10
Last Year
  • Create event: 13
  • Issues event: 15
  • Watch event: 36
  • Delete event: 11
  • Member event: 1
  • Issue comment event: 51
  • Push event: 25
  • Pull request review comment event: 9
  • Pull request review event: 11
  • Pull request event: 35
  • Fork event: 10

Committers

Last synced: about 2 years ago

All Time
  • Total Commits: 1,895
  • Total Committers: 24
  • Avg Commits per committer: 78.958
  • Development Distribution Score (DDS): 0.376
Past Year
  • Commits: 38
  • Committers: 8
  • Avg Commits per committer: 4.75
  • Development Distribution Score (DDS): 0.395
Top Committers
Name Email Commits
Richard Otis r****s@o****m 1,182
Richard Otis r****0@p****u 398
Brandon Bocklund b****d@g****m 150
Richard Otis r****s@j****v 88
dependabot[bot] 4****] 33
Richard Otis r****s@j****v 15
Brandon Bocklund b****1@l****v 7
Igor J Marques 5****d 4
Kate Adkison k****6@p****u 2
Jan Janssen j****n 2
jorgepazsoldanpalma j****a@g****m 1
BlazejGrabowski 1****i 1
Matt Frichtl 4****l 1
Nandini Raja 4****8 1
The Gitter Badger b****r@g****m 1
jwsiegel2510 j****0 1
mxf469 3****9 1
nury12n 4****n 1
Trevor Keller t****r@g****m 1
Olivia Higgins o****s@g****m 1
Matt Frichtl f****m@g****m 1
Gabriel Bustamante g****a@g****m 1
DJ 'Licia e****1@g****m 1
Daniel Schwen d****l@s****e 1
Committer Domains (Top 20 + Academic)
jpl.nasa.gov: 2 psu.edu: 2 schwen.de: 1 gitter.im: 1 llnl.gov: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 81
  • Total pull requests: 158
  • Average time to close issues: over 1 year
  • Average time to close pull requests: about 2 months
  • Total issue authors: 35
  • Total pull request authors: 16
  • Average comments per issue: 2.56
  • Average comments per pull request: 2.23
  • Merged pull requests: 120
  • Bot issues: 0
  • Bot pull requests: 71
Past Year
  • Issues: 14
  • Pull requests: 28
  • Average time to close issues: 10 days
  • Average time to close pull requests: 20 days
  • Issue authors: 12
  • Pull request authors: 5
  • Average comments per issue: 1.0
  • Average comments per pull request: 1.04
  • Merged pull requests: 13
  • Bot issues: 0
  • Bot pull requests: 22
View more stats
Top Authors
Issue Authors
  • bocklund (26)
  • richardotis (10)
  • wahab2604 (4)
  • maxposchmann (4)
  • Chuangye-Wang (2)
  • tkphd (2)
  • ianhbell (2)
  • yaomz16 (2)
  • CountryTree3 (2)
  • dyhliu (1)
  • zhongjingjogy (1)
  • guannant (1)
  • AshoreMrFish (1)
  • XYX224 (1)
  • vahid2364 (1)
Pull Request Authors
  • dependabot[bot] (94)
  • richardotis (52)
  • bocklund (39)
  • nury12n (6)
  • DJLicia (3)
  • ianhbell (2)
  • rdamaral (2)
  • jorgepazsoldanpalma (2)
  • mfrichtl (2)
  • cjkunselman18 (1)
  • jan-janssen (1)
  • maxposchmann (1)
  • igorjrd (1)
  • tkphd (1)
Top Labels
Issue Labels
beginner (10) bug (10) enhancement (9) I/O-ChemSage-DAT (8) mapping (7) workspace (6) model-implementation (5) I/O-TDB (4) convergence (3) documentation (3) CI/CD (1)
Pull Request Labels
dependencies (96) enhancement (12) bug (9) github_actions (8) I/O-ChemSage-DAT (2) workspace (2) mapping (2)

Packages

  • Total packages: 2
  • Total downloads:
    • pypi 8,025 last-month
  • Total dependent packages: 8
    (may contain duplicates)
  • Total dependent repositories: 7
    (may contain duplicates)
  • Total versions: 66
  • Total maintainers: 2
pypi.org: pycalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

  • Versions: 46
  • Dependent Packages: 6
  • Dependent Repositories: 6
  • Downloads: 8,025 Last month
Rankings
Dependent packages count: 1.9%
Average: 4.5%
Downloads: 5.8%
Dependent repos count: 6.0%
Maintainers (2)
bocklund rotis
Last synced: 6 months ago
conda-forge.org: pycalphad
  • Versions: 20
  • Dependent Packages: 2
  • Dependent Repositories: 1
Rankings
Dependent packages count: 19.6%
Forks count: 20.3%
Average: 22.7%
Dependent repos count: 24.4%
Stargazers count: 26.4%
Last synced: 6 months ago

Dependencies

requirements-dev.txt pypi
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  • furo <=2021.10.09 development
  • ipython * development
  • nbsphinx-link * development
  • oldest-supported-numpy * development
  • pytest-cov * development
  • scipy * development
  • setuptools * development
  • setuptools_scm >=6.0 development
  • sphinx * development
  • wheel * development
setup.py pypi
  • Cython *
  • NOTE *
  • conda-forge *
  • gives *
  • importlib_metadata *
  • importlib_resources *
  • matplotlib >=3.3
  • may *
  • numpy >=1.13
  • provides *
  • pyparsing >=2.4
  • pytest *
  • pytest-cov *
  • scipy *
  • setuptools_scm *
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  • actions/setup-python v4 composite
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