DESPASITO
DESPASITO: A Python Package for SAFT EOS Parametrization and Thermodynamic Calculations - Published in JOSS (2025)
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Published in Journal of Open Source Software
Keywords
Scientific Fields
Repository
DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output
Basic Info
- Host: GitHub
- Owner: Santiso-Group
- License: bsd-3-clause
- Language: Python
- Default Branch: master
- Homepage: https://despasito.readthedocs.io
- Size: 14.7 MB
Statistics
- Stars: 17
- Watchers: 2
- Forks: 9
- Open Issues: 1
- Releases: 5
Topics
Metadata Files
README.md
DESPASITO
DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output
First open-source application for thermodynamic calculations and parameter fitting for the Statistical Associating Fluid Theory (SAFT) EOS and SAFT-𝛾-Mie coarse-grained simulations. This software has two primary facets.
The first facet is a means to evaluate implicit equations of state (EOS), such as the focus of this package, SAFT-𝛾-Mie. This framework allows easy implementation of more advanced thermodynamic calculations as well as additional forms of SAFT or other equations of state. Feel free to inform us of issues or contribute!
The second facet is parameterization of equations of state (EOS), some of which are useful for coarse-grained (CG) simulations. The SAFT-𝛾-Mie formalism is an attractive source of simulation parameters as it offers a means to directly link the intermolecular potential with thermodynamic properties. This application has the ability to fit EOS parameters to experimental thermodynamic data in a top down approach for self and cross interaction parameters.
In another published work, we present a method of predicting cross-interaction parameters for SAFT-𝛾-Mie from multipole moments derived from DFT calculations. This method is easily implemented in using the package, MAPSCI as a plug-in. It should be noted that additional, iterative fine tuning in simulation parameters may be desired, but previous works have found close agreement between simulation parameters and those fit to the EOS.
Need Assistance?
Check out our Documentation first.
Documentation
Check out our Documentation:
Installation
NOTE: DESPASITO is not yet available in conda-forge, but it is available with pip.
Prerequisites: * Python: Available for python 3.6 to 3.8 (limited by current compatibility issues with Numba) * NumPy: If using cython, numpy is needed for running setup (distutils). Follow instructions outlined here for installation.
Options
Option 1: Install from pip: pip install despasito
Option 2: Install locally with pip.
- Step 1: Install the prerequisites listed above.
- Step 2: Download the master branch from our github page as a zip file, or clone it with git via
git clone https://github.com/Santiso-Group/despasitoto your working directory. - Step 3: Install with
pip install despasito/., or change directories and runpip install -e ..
NOTE If pip is unavailable, follow the instructions outlined here for installation.
Command Line Use
This package has been primarily designed as a command line tool but can be used as an imported package.
In any directory with the appropriate input files in .json format, run DESPASITO with python -m despasito -i input.json
See examples directory for input file structures.
Copyright
Copyright (c) 2019, Jennifer A Clark
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.0.
Owner
- Name: Santiso-Group
- Login: Santiso-Group
- Kind: organization
- Repositories: 1
- Profile: https://github.com/Santiso-Group
JOSS Publication
DESPASITO: A Python Package for SAFT EOS Parametrization and Thermodynamic Calculations
Authors
Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, 27695, USA
Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, 27695, USA
The Molecular Sciences Software Institute, Blacksburg, VA, 24060, USA
Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, 27695, USA
Editor
Sarath Menon
Tags
thermodynamics equations of state saft coarse-grainGitHub Events
Total
- Create event: 7
- Release event: 2
- Issues event: 13
- Watch event: 7
- Delete event: 4
- Issue comment event: 26
- Push event: 38
- Pull request review event: 2
- Pull request review comment event: 1
- Pull request event: 8
- Fork event: 2
Last Year
- Create event: 7
- Release event: 2
- Issues event: 13
- Watch event: 7
- Delete event: 4
- Issue comment event: 26
- Push event: 38
- Pull request review event: 2
- Pull request review comment event: 1
- Pull request event: 8
- Fork event: 2
Committers
Last synced: 5 months ago
Top Committers
| Name | Commits | |
|---|---|---|
| Jennifer A Clark | j****k@g****m | 351 |
| Jennifer A Clark | 3****5 | 144 |
| Andrew-AbiMansour | a****m@g****m | 100 |
| jakekausler | j****r@y****m | 1 |
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 4 months ago
All Time
- Total issues: 12
- Total pull requests: 30
- Average time to close issues: 11 months
- Average time to close pull requests: 5 days
- Total issue authors: 6
- Total pull request authors: 4
- Average comments per issue: 2.75
- Average comments per pull request: 0.97
- Merged pull requests: 24
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 6
- Pull requests: 5
- Average time to close issues: 14 days
- Average time to close pull requests: 8 days
- Issue authors: 3
- Pull request authors: 2
- Average comments per issue: 3.83
- Average comments per pull request: 0.2
- Merged pull requests: 4
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- yuzie007 (3)
- jaclark5 (3)
- JacksonBurns (2)
- achremos (1)
- srmnitc (1)
- anabiman (1)
Pull Request Authors
- jaclark5 (27)
- anabiman (5)
- JacksonBurns (2)
- jakekausler (1)
Top Labels
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Packages
- Total packages: 1
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Total downloads:
- pypi 48 last-month
- Total dependent packages: 0
- Total dependent repositories: 1
- Total versions: 5
- Total maintainers: 1
pypi.org: despasito
Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output
- Documentation: https://despasito.readthedocs.io/en/latest/
- License: BSD-3-Clause
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Latest release: 0.4.1
published 11 months ago
Rankings
Maintainers (1)
Dependencies
- numba *
- numpy *
- scipy *
- actions/checkout v2 composite
- codecov/codecov-action v1 composite
- conda-incubator/setup-miniconda v2 composite