Equilipy
Equilipy: a python package for calculating phase equilibria - Published in JOSS (2024)
Science Score: 98.0%
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○CITATION.cff file
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✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 1 DOI reference(s) in JOSS metadata -
○Academic publication links
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✓Committers with academic emails
1 of 2 committers (50.0%) from academic institutions -
✓Institutional organization owner
Organization ornl has institutional domain (software.ornl.gov) -
✓JOSS paper metadata
Published in Journal of Open Source Software
Keywords
Repository
Open-source python package for multicomponent multiphase equilibrium CALPHAD calculations
Basic Info
- Host: GitHub
- Owner: ORNL
- License: bsd-3-clause
- Language: Fortran
- Default Branch: main
- Homepage: https://ornl.github.io/Equilipy/
- Size: 4.24 MB
Statistics
- Stars: 20
- Watchers: 5
- Forks: 3
- Open Issues: 1
- Releases: 4
Topics
Metadata Files
README.md
Equilipy
Equilipy is an open-source python package that offers multicomponent multiphase equilibrium calculations based on the CALPHAD (CALculation of PHAse Diagram) approach. With a set of Gibbs energy description (Thermochemical database) and input conditions (Composition, temperature, pressure), equilibrium phase configureation, amount, composition, and thermochemical properties can be obtained. Equilipy uses the Gibbs energy descriptions furnished by THERMOCHIMICA with the modified Gibbs energy minimization algorithm initially proposed by de Capitani, C. and Brown, T.H. (1987).
Check out documentation for further description.
Dependencies
|Dependency | Version | Required | Libraries | |---------- | ------- |-------- |------- | |Fortran | - | Yes | - |Python | 3.9+ | Yes | numpy, wheel, meson, ninja
Installation
Installation using pip is available for Equilipy.
pip install equilipy
Features and example
The following features are currently available. - Single condition equilibrium calculations - Batch equilibrium calculations - Scheil-Gulliver solidification - Phase selection
For details, check out the example directory and Features and Examples
Contributing
We encourage you to contribute to Equilipy. Please see contributing guidelines.
Additional note
Examples in Equilipy uses polars dataframe for fast data processing. In particular, example 3 requires fastexcel as the optional dependancy in polars.
Install fastexcel via
pip install fastexcel
Additionally, if you are using large dataset (> 4billion), install
pip install polars-u64-idx
If you are using old CPUs, install
pip install polars-lts-cpu
For details, check out polars dependencies.
Owner
- Name: Oak Ridge National Laboratory
- Login: ORNL
- Kind: organization
- Email: software@ornl.gov
- Location: Oak Ridge TN
- Website: http://software.ornl.gov
- Repositories: 99
- Profile: https://github.com/ORNL
Software repositories from Oak Ridge National Laboratory
JOSS Publication
Equilipy: a python package for calculating phase equilibria
Authors
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, United States of America
Independent Researcher, Canada
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, United States of America
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, United States of America
Editor
Sophie Beck
Tags
CALPHAD Thermodynamics Gibbs Energy Minimization Alloy DesignGitHub Events
Total
- Watch event: 10
- Fork event: 1
Last Year
- Watch event: 10
- Fork event: 1
Committers
Last synced: 5 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| SunyongKwon | s****n@m****a | 34 |
| Sam Reeve | 6****e | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 4
- Total pull requests: 2
- Average time to close issues: 15 days
- Average time to close pull requests: about 3 hours
- Total issue authors: 1
- Total pull request authors: 2
- Average comments per issue: 1.25
- Average comments per pull request: 0.5
- Merged pull requests: 1
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 1
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 1
- Average comments per issue: 0
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- mefuller (4)
Pull Request Authors
- SunyongKwon (2)
- streeve (2)
Top Labels
Issue Labels
Pull Request Labels
Dependencies
- dataclasses *
- glob2 *
- matplotlib *
- meson *
- ninja *
- numba *
- numpy *
- polars *
- regex *
- tqdm *
- xlsx2csv *