ahuora-compounds 0.0.31__tar.gz

ahuora_compounds-0.0.31/.github/workflows/publish.yml

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+name: "Publish"
+# This workflow will run whenever a pull request to main is merged.
+# It will bump the version number using hatch, commit the change,
+# and publish the package to PyPI.
+on:  
+  push:
+    branches: ["main"]
+    # This won't run when the version is bumped, because 
+    # github actions doesn't trigger on pushes from other actions by default
+
+jobs:
+  run:
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi # Pypi uses trusted environements and is set up to trust the pypi environment.
+    permissions:
+      id-token: write
+      contents: write
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v6
+      - name: Install uv
+        uses: astral-sh/setup-uv@v7
+      - name: Install Python 3.14
+        run: uv python install 3.14
+      - name: Bump version
+        run: uv run hatch version patch
+      - name: Commit & Push changes
+        uses: actions-js/push@master
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          message: "Bump version"
+      - name: Build package
+        run: uv build
+      - name: Publish
+        run: uv publish

ahuora_compounds-0.0.31/.github/workflows/python.yml

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+# This workflow will install Python dependencies, run tests and lint with a single version of Python
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
+
+name: Python application
+
+on:
+  push:
+    branches: [ "*" ]
+
+permissions:
+  contents: read
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python 3.10
+      uses: actions/setup-python@v3
+      with:
+        python-version: "3.10"
+    - name: Install uv
+      uses: astral-sh/setup-uv@v7
+    - name: Install idaes dependencies
+      run: |
+        sudo apt-get install liblapack3 liblapack-dev libgfortran5 libgomp1  # shared libraries for ipopt
+        uv sync --all-extras
+        uv run idaes get-extensions --distro ubuntu2204
+        uv tool install ruff
+    - name: Lint with ruff
+      run: |
+        ruff check
+    - name: Test with pytest
+      run: |
+        uv run pytest

ahuora_compounds-0.0.31/.gitignore

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+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+cover/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+.pybuilder/
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+#   For a library or package, you might want to ignore these files since the code is
+#   intended to run in multiple environments; otherwise, check them in:
+# .python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# poetry
+#   Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#   https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+
+# pdm
+#   Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#pdm.lock
+#   pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
+#   in version control.
+#   https://pdm.fming.dev/latest/usage/project/#working-with-version-control
+.pdm.toml
+.pdm-python
+.pdm-build/
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+# PyCharm
+#  JetBrains specific template is maintained in a separate JetBrains.gitignore that can
+#  be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
+#  and can be added to the global gitignore or merged into this file.  For a more nuclear
+#  option (not recommended) you can uncomment the following to ignore the entire idea folder.
+.idea/

ahuora_compounds-0.0.31/PKG-INFO

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+Metadata-Version: 2.4
+Name: ahuora-compounds
+Version: 0.0.31
+Summary: Package for compounds and property packages
+Project-URL: Homepage, https://ahuora.org.nz
+Author-email: Example Author <author@example.com>
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Requires-Python: >=3.10
+Requires-Dist: pydantic
+Requires-Dist: typing-validation
+Provides-Extra: ahuora-property-packages
+Requires-Dist: idaes-pse; extra == 'ahuora-property-packages'
+Description-Content-Type: text/markdown
+
+## About
+
+This repository is split into two main tools: the compound database and property package builder.
+
+## Installation
+
+To install this:
+
+```sh
+pip install ahuora-compounds
+```
+
+To install the development version, after cloning this repo:
+
+```sh
+pip install -e .
+```
+
+To use
+
+
+
+## Compound Database
+
+### Usage
+
+#### Property Packages
+
+```python
+from ahuora_property_packages.build_package import build_package
+build_package("helmholtz",["h2o"],["vap","liq"])
+```
+
+#### Compounds
+
+
+```python
+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
+
+```
+
+```python
+
+# 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
+
+```python
+# 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
+
+```python
+# example usage
+from CompoundDB import get_compound_names
+names = get_compound_names()
+print(names)
+> ["benzene", "methane", "butane", "..."]
+```
+
+#### > search_compounds(query)
+
+> [!WARNING]
+> method is deprecated
+
+```python
+# example usage
+from compounds import search_compounds
+names = search_compounds("hex")
+print(names)
+> ["hexane", "1-hexane", "..."]
+```
+
+# Property Package Builder
+
+## Usage
+
+```python
+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.

ahuora_compounds-0.0.31/README.md

@@ -0,0 +1,178 @@
+## About
+
+This repository is split into two main tools: the compound database and property package builder.
+
+## Installation
+
+To install this:
+
+```sh
+pip install ahuora-compounds
+```
+
+To install the development version, after cloning this repo:
+
+```sh
+pip install -e .
+```
+
+To use
+
+
+
+## Compound Database
+
+### Usage
+
+#### Property Packages
+
+```python
+from ahuora_property_packages.build_package import build_package
+build_package("helmholtz",["h2o"],["vap","liq"])
+```
+
+#### Compounds
+
+
+```python
+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
+
+```
+
+```python
+
+# 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
+
+```python
+# 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
+
+```python
+# example usage
+from CompoundDB import get_compound_names
+names = get_compound_names()
+print(names)
+> ["benzene", "methane", "butane", "..."]
+```
+
+#### > search_compounds(query)
+
+> [!WARNING]
+> method is deprecated
+
+```python
+# example usage
+from compounds import search_compounds
+names = search_compounds("hex")
+print(names)
+> ["hexane", "1-hexane", "..."]
+```
+
+# Property Package Builder
+
+## Usage
+
+```python
+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.

ahuora_compounds-0.0.31/__version__.py

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+__version__ = "0.0.31"

ahuora_compounds-0.0.31/ahuora_compounds/Compound.py

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+from typing import Dict, Set
+
+class Compound:
+    def __init__(self, name: str):
+        self.__name = name
+        self.__sources: Dict[str, dict] = {}
+        self.__packages: Set[str] = set()  # supported packages
+
+    # Read only properties
+    @property
+    def name(self):
+        return self.__name
+
+    @property
+    def sources(self):
+        return self.__sources
+
+    @property
+    def packages(self):
+        return self.__packages
+
+    def get_source(self, source_name: str) -> dict:
+        """
+        Get the data from a specific source.
+        
+        Args:
+            source_name (str): Name of the source to retrieve data from.
+        
+        Returns:
+            dict: Data associated with the source if it exists, otherwise None.
+        """
+        return self.sources.get(source_name, None)
+
+    def add_source(self, source_name: str, data: dict):
+        if source_name in self.sources:
+            raise ValueError(f"Source {source_name} already exists for compound {self.name}.")
+        self.sources[source_name] = data
+
+    def add_package(self, package_name: str):
+        self.packages.add(package_name)

ahuora_compounds-0.0.31/ahuora_compounds/CompoundDB.py

@@ -0,0 +1,55 @@
+from ahuora_compounds import deprecated
+from ahuora_compounds.CompoundRegistry import CompoundRegistry
+from ahuora_compounds.Compound import Compound
+from ahuora_compounds.RegistrySearch import RegistrySearch
+
+__author__ = "Mahaki Leach"
+
+# Main registry instance
+_registry = CompoundRegistry()
+
+# Frontend registry view
+db = RegistrySearch(_registry)
+
+_registry._discover_loaders()
+
+@deprecated("get_compound")
+def get_compound(name: str) -> Compound | None:
+    """
+    Get a compound by its name.
+    
+    Args:
+        name (str): Name of the compound to retrieve.
+    
+    Returns:
+        compound (dict): the compound chem-sep source data if found, otherwise None.
+    """
+    return db.get_compound(name).get_source("chemsep")
+
+
+@deprecated("get_compound_names")
+def get_compound_names() -> list:
+    """
+    Returns a list of all compound names.
+
+    Returns:
+        list: List of compound names.
+    """
+    return db.get_compound_names()
+
+
+@deprecated("search_compounds")
+def search_compounds(query: str) -> list:
+    """
+    Searches for compounds based on the query.
+
+    Args:
+        query (str): The search query.
+
+    Returns:
+        list: List of compound names that match the query.
+    """
+    return db.search_compounds(query)
+
+# Restricting what can be imported from this module
+__all__ = ["db", "get_compound", "get_compound_names", "search_compounds"]