fuellib 0.1.0__tar.gz

fuellib-0.1.0/LICENSE

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+BSD 3-Clause License
+
+Copyright (c) 2025 Alliance for Energy Innovation, LLC
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
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+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
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fuellib-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: fuellib
+Version: 0.1.0
+Summary: FuelLib: A Python library for Group Contribution Method (GCM) calculations of fuel properties
+Author-email: NLR <david.montgomery@nlr.gov>
+License: Apache-2.0
+Project-URL: Repository, https://github.com/NatLabRockies/FuelLib
+Project-URL: Issues, https://github.com/NatLabRockies/FuelLib/issues
+Project-URL: Documentation, https://NatLabRockies.github.io/FuelLib
+Keywords: fuel,thermodynamics,group-contribution,properties
+Classifier: Development Status :: 3 - Alpha
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: Apache Software License
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Topic :: Scientific/Engineering
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=1.19.0
+Requires-Dist: pandas>=1.0.0
+Requires-Dist: scipy>=1.5.0
+Requires-Dist: importlib-resources>=5.0; python_version < "3.9"
+Provides-Extra: dev
+Requires-Dist: black>=26.3.1; extra == "dev"
+Requires-Dist: pytest>=6.0; extra == "dev"
+Requires-Dist: matplotlib>=3.0; extra == "dev"
+Requires-Dist: sphinx>=4.0; extra == "dev"
+Requires-Dist: sphinx-rtd-theme>=1.0; extra == "dev"
+Requires-Dist: sphinxcontrib-bibtex>=2.0; extra == "dev"
+Dynamic: license-file
+
+# FuelLib
+[![Language: C++17](https://img.shields.io/badge/language-Python-blue)](https://isocpp.org/)
+[![DOI Badge](https://img.shields.io/badge/DOI-10.11578/dc.20250317.1-blue)](https://doi.org/10.11578/dc.20250317.1)
+
+![CI](https://github.com/NatLabRockies/FuelLib/workflows/FuelLib-CI/badge.svg)
+![Documentation](https://github.com/NatLabRockies/FuelLib/workflows/FuelLib-Docs/badge.svg)
+
+# Overview
+FuelLib (SWR-25-26) utilizes the tables and functions of the Group Contribution Method (GCM) as proposed by [Constantinou and Gani (1994)](https://doi.org/10.1002/aic.690401011) and [Constantinou, Gani and O'Connel (1995)](https://doi.org/10.1016/0378-3812(94)02593-P), with additional physical properties discussed in [Govindaraju & Ihme (2016)](https://doi.org/10.1016/j.ijheatmasstransfer.2016.06.079).  The code is based on Pavan B. Govindaraju's [Matlab implementation](https://github.com/gpavanb-old/GroupContribution) of the GCM, and has been expanded to include additional thermodynamic properties and mixture properties.  The fuel library contains gas chromatography (GC x GC) data for a variety of fuels ranging from simple single component fuels to complex jet fuels.  The GC x GC data for POSF jet fuels comes from [Edwards (2020)](https://apps.dtic.mil/sti/pdfs/AD1093317.pdf).  
+
+## Citing this Work
+If you use FuelLib in your research, please cite the following software record:
+
+~~~
+Montgomery, David, Appukuttan, Sreejith, Yellapantula, Shashank, Perry, Bruce, and Binswanger, Adam. FuelLib (Fuel Library) [SWR-25-26]. Computer Software. https://github.com/NatLabRockies/FuelLib. USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO). 27 Feb. 2025. Web. doi:10.11578/dc.20250317.1.
+~~~
+
+## Installation
+
+1. **Clone the repository:**
+   ~~~
+   git clone https://github.com/NatLabRockies/FuelLib.git
+   cd FuelLib
+   ~~~
+
+2. **Create and activate the conda environment:**
+   ~~~
+   conda create --name fuellib-env python numpy pandas scipy matplotlib
+   conda activate fuellib-env
+   ~~~
+
+3. **Install FuelLib:**
+
+   **Option A: Basic installation**:
+   ~~~
+   pip install -e .
+   ~~~
+
+   **Option B: Full development installation** (includes documentation, testing, and formatting tools):
+   ~~~
+   pip install -e ".[dev]"
+   ~~~
+
+This will install FuelLib and make the command-line exporters (`fl-export-pele` and `fl-export-converge`) available in your environment. If you installed with `[dev]`, you can also use `fl-build-docs` and `fl-clean-docs` to manage documentation, and `fl-format` to format code.
+
+## Running the Code
+This repository includes multiple tutorials of ways to use FuelLib.  We recommend starting with the basic tutorial, `tutorials/basic.py`, which is documented at [https://NatLabRockies.github.io/FuelLib/tutorials.html#introduction]. The script `tutorials/mixtureProperties.py` calculates a given mixture's density, viscosity and vapor pressure from GC x GC data.  The results are plotted against data from NIST and [Edwards (2020)](https://apps.dtic.mil/sti/pdfs/AD1093317.pdf).
+
+### Command-Line Exporters
+After installing FuelLib with `pip install -e .`, you can use the command-line exporters to generate fuel properties for CFD simulations:
+
+- `fl-export-pele`: Export fuel properties for PelePhysics simulations
+- `fl-export-converge`: Export fuel properties for Converge simulations
+
+For example:
+```bash
+fl-export-pele -f posf10264
+fl-export-converge -f posf10325
+```
+
+Run `fl-export-pele -h` or `fl-export-converge -h` for detailed usage information. 
+
+# Contributing
+New contributions are always welcome.  If you have an idea for a new feature follow these steps:
+1. Fork the main repository
+2. Create a `newFeature` branch that contains your changes
+3. Update the sphinx documentation in `newFeature`
+4. Format the source code files using the provided CLI command:
+   ~~~
+   fl-format
+   ~~~
+   (Requires installing with `pip install -e ".[dev]"`. Uses Black version `26.3.1`.)
+5. Open a Pull Request (PR) from `newFeature` on your fork to branch `main` FuelLib repository.
+
+## Sphinx Documentation
+This repository uses [Sphinx](https://www.sphinx-doc.org/en/master/usage/quickstart.html) to generate documentation.
+
+To build the documentation, first install FuelLib with development support:
+~~~
+pip install -e ".[dev]"
+~~~
+
+Then use the provided CLI command:
+~~~
+fl-build-docs
+~~~
+
+The HTML documentation will be generated in `docs/_build/html/`. Open `docs/_build/html/index.html` in your web browser to view it. 
+

fuellib-0.1.0/README.md

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+# FuelLib
+[![Language: C++17](https://img.shields.io/badge/language-Python-blue)](https://isocpp.org/)
+[![DOI Badge](https://img.shields.io/badge/DOI-10.11578/dc.20250317.1-blue)](https://doi.org/10.11578/dc.20250317.1)
+
+![CI](https://github.com/NatLabRockies/FuelLib/workflows/FuelLib-CI/badge.svg)
+![Documentation](https://github.com/NatLabRockies/FuelLib/workflows/FuelLib-Docs/badge.svg)
+
+# Overview
+FuelLib (SWR-25-26) utilizes the tables and functions of the Group Contribution Method (GCM) as proposed by [Constantinou and Gani (1994)](https://doi.org/10.1002/aic.690401011) and [Constantinou, Gani and O'Connel (1995)](https://doi.org/10.1016/0378-3812(94)02593-P), with additional physical properties discussed in [Govindaraju & Ihme (2016)](https://doi.org/10.1016/j.ijheatmasstransfer.2016.06.079).  The code is based on Pavan B. Govindaraju's [Matlab implementation](https://github.com/gpavanb-old/GroupContribution) of the GCM, and has been expanded to include additional thermodynamic properties and mixture properties.  The fuel library contains gas chromatography (GC x GC) data for a variety of fuels ranging from simple single component fuels to complex jet fuels.  The GC x GC data for POSF jet fuels comes from [Edwards (2020)](https://apps.dtic.mil/sti/pdfs/AD1093317.pdf).  
+
+## Citing this Work
+If you use FuelLib in your research, please cite the following software record:
+
+~~~
+Montgomery, David, Appukuttan, Sreejith, Yellapantula, Shashank, Perry, Bruce, and Binswanger, Adam. FuelLib (Fuel Library) [SWR-25-26]. Computer Software. https://github.com/NatLabRockies/FuelLib. USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO). 27 Feb. 2025. Web. doi:10.11578/dc.20250317.1.
+~~~
+
+## Installation
+
+1. **Clone the repository:**
+   ~~~
+   git clone https://github.com/NatLabRockies/FuelLib.git
+   cd FuelLib
+   ~~~
+
+2. **Create and activate the conda environment:**
+   ~~~
+   conda create --name fuellib-env python numpy pandas scipy matplotlib
+   conda activate fuellib-env
+   ~~~
+
+3. **Install FuelLib:**
+
+   **Option A: Basic installation**:
+   ~~~
+   pip install -e .
+   ~~~
+
+   **Option B: Full development installation** (includes documentation, testing, and formatting tools):
+   ~~~
+   pip install -e ".[dev]"
+   ~~~
+
+This will install FuelLib and make the command-line exporters (`fl-export-pele` and `fl-export-converge`) available in your environment. If you installed with `[dev]`, you can also use `fl-build-docs` and `fl-clean-docs` to manage documentation, and `fl-format` to format code.
+
+## Running the Code
+This repository includes multiple tutorials of ways to use FuelLib.  We recommend starting with the basic tutorial, `tutorials/basic.py`, which is documented at [https://NatLabRockies.github.io/FuelLib/tutorials.html#introduction]. The script `tutorials/mixtureProperties.py` calculates a given mixture's density, viscosity and vapor pressure from GC x GC data.  The results are plotted against data from NIST and [Edwards (2020)](https://apps.dtic.mil/sti/pdfs/AD1093317.pdf).
+
+### Command-Line Exporters
+After installing FuelLib with `pip install -e .`, you can use the command-line exporters to generate fuel properties for CFD simulations:
+
+- `fl-export-pele`: Export fuel properties for PelePhysics simulations
+- `fl-export-converge`: Export fuel properties for Converge simulations
+
+For example:
+```bash
+fl-export-pele -f posf10264
+fl-export-converge -f posf10325
+```
+
+Run `fl-export-pele -h` or `fl-export-converge -h` for detailed usage information. 
+
+# Contributing
+New contributions are always welcome.  If you have an idea for a new feature follow these steps:
+1. Fork the main repository
+2. Create a `newFeature` branch that contains your changes
+3. Update the sphinx documentation in `newFeature`
+4. Format the source code files using the provided CLI command:
+   ~~~
+   fl-format
+   ~~~
+   (Requires installing with `pip install -e ".[dev]"`. Uses Black version `26.3.1`.)
+5. Open a Pull Request (PR) from `newFeature` on your fork to branch `main` FuelLib repository.
+
+## Sphinx Documentation
+This repository uses [Sphinx](https://www.sphinx-doc.org/en/master/usage/quickstart.html) to generate documentation.
+
+To build the documentation, first install FuelLib with development support:
+~~~
+pip install -e ".[dev]"
+~~~
+
+Then use the provided CLI command:
+~~~
+fl-build-docs
+~~~
+
+The HTML documentation will be generated in `docs/_build/html/`. Open `docs/_build/html/index.html` in your web browser to view it. 
+