https://github.com/pycalphad/scheil

A Scheil-Gulliver simulation tool using pycalphad.

Science Score: 59.0%

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

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CITATION.cff file
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codemeta.json file
Found codemeta.json file
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.zenodo.json file
Found .zenodo.json file
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DOI references
Found 8 DOI reference(s) in README
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Academic publication links
Links to: zenodo.org
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Committers with academic emails
1 of 2 committers (50.0%) from academic institutions
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Scientific vocabulary similarity
Low similarity (15.1%) to scientific vocabulary

Keywords

calphad materials materials-science pycalphad python thermodynamics

Last synced: 6 months ago · JSON representation

Repository

A Scheil-Gulliver simulation tool using pycalphad.

Basic Info

Host: GitHub
Owner: pycalphad
License: mit
Language: Python
Default Branch: master
Homepage: https://scheil.readthedocs.io/
Size: 164 KB

Statistics

Stars: 21
Watchers: 6
Forks: 9
Open Issues: 8
Releases: 4

Topics

calphad materials materials-science pycalphad python thermodynamics

Created over 7 years ago · Last pushed 8 months ago

Metadata Files

Readme Changelog License

README.rst

======
scheil
======

A Scheil-Gulliver simulation tool using `pycalphad`_.

.. image:: https://zenodo.org/badge/150358281.svg
   :target: https://zenodo.org/badge/latestdoi/150358281


.. _pycalphad: http://pycalphad.org

.. code-block:: python

   import matplotlib.pyplot as plt
   from pycalphad import Database, variables as v
   from scheil import simulate_scheil_solidification

   # setup the simulation parameters
   dbf = Database('alzn_mey.tdb')
   comps = ['AL', 'ZN', 'VA']
   phases = sorted(dbf.phases.keys())

   liquid_phase_name = 'LIQUID'
   initial_composition = {v.X('ZN'): 0.3}
   start_temperature = 850

   # perform the simulation
   sol_res = simulate_scheil_solidification(dbf, comps, phases, initial_composition, start_temperature, step_temperature=1.0)

   # plot the result
   for phase_name, amounts in sol_res.cum_phase_amounts.items():
       plt.plot(sol_res.temperatures, amounts, label=phase_name)
   plt.plot(sol_res.temperatures, sol_res.fraction_liquid, label='LIQUID')
   plt.ylabel('Phase Fraction')
   plt.xlabel('Temperature (K)')
   plt.title('Al-30Zn Scheil simulation, phase fractions')
   plt.legend(loc='best')
   plt.show()

.. image:: https://raw.githubusercontent.com/pycalphad/scheil/master/docs/_static/Al-30Zn_Scheil_simulation.png
    :align: center
    :alt: Phase fraction evolution during a Scheil simulation of Al-30Zn

Installation
============

pip (recommended)
-----------------

scheil is suggested to be installed from PyPI.

.. code-block:: bash

    pip install scheil

Anaconda
--------

.. code-block:: bash

    conda install -c conda-forge scheil

Development versions
--------------------

To install an editable development version with pip:

.. code-block:: bash

    git clone https://github.com/pycalphad/scheil.git
    cd scheil
    pip install --editable .[dev]

Upgrading scheil later requires you to run ``git pull`` in this directory.

Run the automated tests using

.. code-block:: bash

    pytest

Theory
======

Uses classic Scheil-Gulliver theory (see G.H. Gulliver, *J. Inst. Met.* 9 (1913) 120–157 and Scheil, *Zeitschrift Für Met.* 34 (1942) 70–72.) with assumptions of

1. Perfect mixing in the liquid
2. Local equilibrium between solid and liquid
3. No diffusion in the solid


Getting Help
============

For help on installing and using scheil, please join the `pycalphad/pycalphad Gitter room `_.

Bugs and software issues should be reported on `GitHub `_.

License
=======

scheil is MIT licensed. See LICENSE.


Citing
======

.. image:: https://zenodo.org/badge/150358281.svg
   :target: https://zenodo.org/badge/latestdoi/150358281


If you use the ``scheil`` package in your work, please cite the relevant version.

The following DOI, `doi:10.5281/zenodo.3630656 `_, will link to the latest released version of the code on Zenodo where you can cite the specific version that you haved used. For example, version 0.1.2 can be cited as:

::

   Bocklund, Brandon, Bobbio, Lourdes D., Otis, Richard A., Beese, Allison M., & Liu, Zi-Kui. (2020, January 29). pycalphad-scheil: 0.1.2 (Version 0.1.2). Zenodo. http://doi.org/10.5281/zenodo.3630657

::

   @software{bocklund_brandon_2020_3630657,
     author       = {Bocklund, Brandon and
                     Bobbio, Lourdes D. and
                     Otis, Richard A. and
                     Beese, Allison M. and
                     Liu, Zi-Kui},
     title        = {pycalphad-scheil: 0.1.2},
     month        = jan,
     year         = 2020,
     publisher    = {Zenodo},
     version      = {0.1.2},
     doi          = {10.5281/zenodo.3630657},
     url          = {https://doi.org/10.5281/zenodo.3630657}
   }

Owner

Name: pycalphad
Login: pycalphad
Kind: organization

Website: https://pycalphad.org/
Repositories: 5
Profile: https://github.com/pycalphad

Computational Thermodynamics in Python

GitHub Events

Total

Watch event: 3
Issue comment event: 10
Push event: 6
Pull request event: 2
Fork event: 3

Last Year

Watch event: 3
Issue comment event: 10
Push event: 6
Pull request event: 2
Fork event: 3

Committers

Last synced: about 2 years ago

All Time

Total Commits: 62
Total Committers: 2
Avg Commits per committer: 31.0
Development Distribution Score (DDS): 0.016

Past Year

Commits: 1
Committers: 1
Avg Commits per committer: 1.0
Development Distribution Score (DDS): 0.0

Top Committers

Name	Email	Commits
bocklund	b**d@g**m	61
Brandon Bocklund	b**1@l**v	1

Committer Domains (Top 20 + Academic)

llnl.gov: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time

Total issues: 11
Total pull requests: 26
Average time to close issues: 9 months
Average time to close pull requests: about 5 hours
Total issue authors: 5
Total pull request authors: 3
Average comments per issue: 1.91
Average comments per pull request: 0.73
Merged pull requests: 20
Bot issues: 0
Bot pull requests: 0

Past Year

Issues: 0
Pull requests: 4
Average time to close issues: N/A
Average time to close pull requests: about 5 hours
Issue authors: 0
Pull request authors: 2
Average comments per issue: 0
Average comments per pull request: 0.25
Merged pull requests: 4
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

bocklund (7)
dpttw (1)
amy6chunxiao (1)
jayagreav (1)
AndRicci (1)

Pull Request Authors

bocklund (23)
HUISUN24 (5)
nury12n (2)
Chuangye-Wang (1)

Top Labels

Issue Labels

Pull Request Labels

Packages

Total packages: 2
Total downloads:
- pypi 57 last-month

Total dependent packages: 2
(may contain duplicates)
Total dependent repositories: 2
(may contain duplicates)
Total versions: 10
Total maintainers: 1

pypi.org: scheil

Scheil-Gulliver simulations using pycalphad.

Homepage: https://scheil.readthedocs.io/
Documentation: https://scheil.readthedocs.io/
License: MIT
Latest release: 0.2.0
published over 1 year ago

Versions: 6
Dependent Packages: 2
Dependent Repositories: 1
Downloads: 57 Last month

Rankings

Dependent packages count: 4.8%

Average: 16.8%

Dependent repos count: 21.5%

Downloads: 24.1%

Maintainers (1)

bocklund

Last synced: 6 months ago

conda-forge.org: scheil

Homepage: https://scheil.readthedocs.io
License: MIT
Latest release: 0.1.6
published over 4 years ago

Versions: 4
Dependent Packages: 0
Dependent Repositories: 1

Rankings

Dependent repos count: 24.4%

Average: 46.5%

Dependent packages count: 51.6%

Forks count: 54.2%

Stargazers count: 55.7%

Last synced: 6 months ago

Dependencies

setup.py pypi

importlib_metadata *
numpy *
scipy *
setuptools_scm *