ahuora-compounds

About

This repository is split into two main tools: the compound database and property package builder.

Installation

To install this:

pip install ahuora-compounds

To install the development version, after cloning this repo:

pip install -e .

To use

Compound Database

Usage

Property Packages

from ahuora_property_packages.build_package import build_package
build_package("helmholtz",["h2o"],["vap","liq"])

Compounds

from ahuora_compounds.CompoundDB import db
db.search_compounds("ane")
> ["octane", "hexane", "..."]

db.get_compound_names()
> ["amonia", "benzene", "carbon dioxide", "..."]

db.get_compound(name)
> <Compound Object>

db.get_supported_packages(["benzene", "toluene", "..."])
> ["peng-robinson", "helmholtz"]

db.get_supported_compounds(["peng-robinson", "helmholtz"])
> ["benzene", "toluene", "..."]

Development

Creating new data loader under compounds/loaders/

3 step process

1 - register package
2 - register compounds
3 - bind compounds to package

# general workflow

# default property package

@loader("example_loader")
def load(registry):

    registry.register_package(DefaultPropertyPackage("example_pp"))
    
    registry.register_compound('compound1', "example_pp", {})
    registry.register_compound('compound2', "example_pp", {})

    registry.bind("compound1", "example_pp")
    registry.bind("compound2", "example_pp")

# custom property package

class MilkPropertyPackage(PropertyPackage):
    def check_supported_compound(self, compound: str, strict: bool = True) -> bool:
        return True

@loader("example_loader")
def load(registry):

    registry.register_package(MilkPropertyPackage("example_custom_pp"))
    
    registry.register_compound('compound1', "example_custom_pp", {})
    registry.register_compound('compound2', "example_custom_pp", {})
    registry.register_compound('compound3', "example_custom_pp", {})

    # Generates based on PropertyPackage check_supported_compound implementation
    # In this case all compounds across loaders will be valid for this property package
    registry.dynamic_bind("example_custom_pp") 

more examples in compounds/loaders/

Deprecated methods

> get_compound(name)

[!WARNING] method is deprecated

# example usage
from CompoundDB import get_compound
benzene = get_compound("benzene")
benzene["AbsEntropy"].value # "269300"
benzene["AbsEntropy"].unit # "J/kmol/K" 

> get_compound_names

[!WARNING] method is deprecated

# example usage
from CompoundDB import get_compound_names
names = get_compound_names()
print(names)
> ["benzene", "methane", "butane", "..."]

> search_compounds(query)

[!WARNING] method is deprecated

# example usage
from compounds import search_compounds
names = search_compounds("hex")
print(names)
> ["hexane", "1-hexane", "..."]

Property Package Builder

Usage

import property_packages
property_packages.build_package("helmholtz",["h2o"])
# Returns IDAES compatible ParameterBlock

Next Steps

Implement something to translate between apis, e.g for if the user specifies in Temperature and mass flow but the property package uses flow_mol and enthalpy

Publishing

When a commit to main is merged, the publish.yml action will automatically bump the patch version, commit the bumped version to main, build the package, and submit to pypi.

If you want to create a minor or major version, run

uv run hatch version minor
uv run hatch version major

and that will bump the major or minor version and you can commit that.