pyreactlab-core 0.1.0__tar.gz

pyreactlab_core-0.1.0/LICENSE

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pyreactlab_core-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: pyreactlab-core
+Version: 0.1.0
+Summary: pyreactlab-core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis.
+Author-email: Sina Gilassi <sina.gilassi@gmail.com>
+License-Expression: Apache-2.0
+Project-URL: Homepage, https://github.com/sinagilassi/PyReactLab-Core
+Project-URL: Documentation, https://pyreactlab-core.readthedocs.io/en/latest/
+Project-URL: Source, https://github.com/sinagilassi/PyReactLab-Core
+Project-URL: Tracker, https://github.com/sinagilassi/PyReactLab-Core/issues
+Keywords: chemical-engineering,chemical-reactions,reaction-representation,reaction-stoichiometry,reaction-analysis
+Classifier: Development Status :: 1 - Planning
+Classifier: Intended Audience :: Education
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Operating System :: Unix
+Classifier: Operating System :: MacOS :: MacOS X
+Classifier: Operating System :: Microsoft :: Windows
+Requires-Python: >=3.11
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=2.4.0
+Requires-Dist: pydantic>=2.12.5
+Requires-Dist: pydantic-settings>=2.12.0
+Requires-Dist: scipy>=1.16.3
+Dynamic: license-file
+
+# 🧪 PyReactLab-Core
+
+[![PyPI Downloads](https://static.pepy.tech/badge/pyreactlab-core/month)](https://pepy.tech/projects/pyreactlab-core)
+![PyPI](https://img.shields.io/pypi/v/pyreactlab-core)
+![Python Version](https://img.shields.io/pypi/pyversions/pyreactlab-core.svg)
+![License](https://img.shields.io/pypi/l/pyreactlab-core)
+![Read the Docs](https://img.shields.io/readthedocs/pyreactlab-core)
+
+**PyReactLab-Core** is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis.
+
+## ✨ Features
+
+- **⚗️ Reaction Representation**: Define and manipulate chemical reactions with ease.
+- **⚖️ Stoichiometry Calculations**: Perform stoichiometric calculations for reactions.
+- **🔬 Reaction Analysis**: Analyze reaction properties and behaviors.
+- **🧩 Extensible Design**: Built to be extended by other PyReactLab modules.
+
+## 📦 Installation
+
+You can install PyReactLab-Core via pip:
+
+```bash
+pip install pyreactlab-core
+```
+
+## 🚀 Usage
+
+### Introduce a reaction
+
+A typical reaction can be introduced as follows:
+
+```python
+from pyreactlab_core import Reaction
+
+reaction = Reaction(
+    name="Combustion of Methane",
+    reaction="CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)"
+)
+
+# print analysis
+print(
+    f"[bold underline]Reaction Analysis for: {reaction_1.name}[/bold underline]")
+print(f"Reaction: {reaction_1.reaction}")
+print(f"Reactants: {reaction_1.reactants}")
+print(f"Products: {reaction_1.products}")
+print(f"Reaction Coefficients: {reaction_1.reaction_coefficients}")
+print(f"Reaction Stoichiometry: {reaction_1.reaction_stoichiometry}")
+print(f"State Counts: {reaction_1.state_count}")
+print(f"Reaction Phase: {reaction_1.reaction_phase}")
+print(f"Reaction State: {reaction_1.reaction_state}")
+print(f"Carbon Count: {reaction_1.carbon_count}")
+print(f"Reactants Names: {reaction_1.reactants_names}")
+print(f"Products Names: {reaction_1.products_names}")
+
+# results:
+# Reaction: CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)
+# Component IDs: {'CO2-g': 1, 'H2-g': 2, 'CH3OH-g': 3, 'H2O-g': 4}
+# Reaction Mode Symbol: =>
+# Symbolic Unbalanced Reaction: CO2 + H2 => CH3OH + H2O
+# Symbolic Reaction: CO2 + 3.0H2 => CH3OH + H2O
+# Reactants: [{'coefficient': 1.0, 'molecule': 'CO2', 'state': 'g', 'molecule_state': 'CO2-g'}, {'coefficient': 3.0, 'molecule': 'H2', 'state': 'g', 'molecule_state': 'H2-g'}]
+# Products: [{'coefficient': 1.0, 'molecule': 'CH3OH', 'state': 'g', 'molecule_state': 'CH3OH-g'}, {'coefficient': 1.0, 'molecule': 'H2O', 'state': 'g', 'molecule_state': 'H2O-g'}]
+# Reaction Coefficients: 2.0
+# Reaction Stoichiometry: {'CO2-g': -1.0, 'H2-g': -3.0, 'CH3OH-g': 1.0, 'H2O-g': 1.0}
+# State Counts: {'g': 4, 'l': 0, 'aq': 0, 's': 0}
+# Reaction Phase: gas
+# Reaction State: {'CO2-g': 'g', 'H2-g': 'g', 'CH3OH-g': 'g', 'H2O-g': 'g'}
+# Carbon Count: {'CO2-g': 1.0, 'H2-g': 0.0, 'CH3OH-g': 1.0, 'H2O-g': 0.0}
+# Reactants Names: ['CO2-g', 'H2-g']
+# Products Names: ['CH3OH-g', 'H2O-g']
+```
+
+### Stoichiometric Balance
+
+You can check if a reaction is balanced:
+
+```python
+from pyreactlab_core import Reaction
+from pyreactlab_core.core import balance
+
+# define a reaction
+reaction = Reaction(
+    name="Combustion of Methane",
+    reaction="CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)"
+)
+
+# balance the reaction automatically
+balanced_reaction = balance(reaction)
+print(f"Balanced Reaction: {balanced_reaction.reaction}")
+```
+
+### Stoichiometric Matrix
+
+You can create a stoichiometric matrix for a list of reactions:
+
+```python
+from pyreactlab_core import Reaction
+from pyreactlab_core import rxn, rxn_stoichiometry, rxns_stoichiometry
+
+# NOTE: define reaction string
+reaction_1 = "CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)"
+name_1 = "CO2 Hydrogenation to Methanol"
+
+# second reaction
+reaction_2 = "C2H4(g) + H2(g) => C2H6(g)"
+name_2 = "Ethylene Hydrogenation to Ethane"
+
+# NOTE: create reaction instance
+rxn_1: Reaction = rxn(
+    reaction_str=reaction_1,
+    name=name_1
+)
+
+rxn_2: Reaction = rxn(
+    reaction_str=reaction_2,
+    name=name_2
+)
+
+# NOTE: Get stoichiometry matrices for multiple reactions
+reactions_list = [rxn_1, rxn_2]
+stoichiometry_matrices = rxns_stoichiometry(
+    reactions=reactions_list,
+)
+# log
+print(stoichiometry_matrices)
+
+# results:
+# {
+#     'components': ['CO2-g', 'H2O-g', 'C2H4-g', 'H2-g', 'CH3OH-g', 'C2H6-g'],
+#     'component_ids': {'CO2-g': 0, 'H2O-g': 1, 'C2H4-g': 2, 'H2-g': 3, 'CH3OH-g': 4, 'C2H6-g': 5},
+#     'stoichiometry_matrices_list': [[-1.0, 1.0, 0.0, -3.0, 1.0, 0.0], [0.0, 0.0, -1.0, -1.0, 0.0, 1.0]],
+#     'stoichiometry_matrices_dict': [
+#         {'CO2-g': -1.0, 'H2O-g': 1.0, 'C2H4-g': 0.0, 'H2-g': -3.0, 'CH3OH-g': 1.0, 'C2H6-g': 0.0},
+#         {'CO2-g': 0.0, 'H2O-g': 0.0, 'C2H4-g': -1.0, 'H2-g': -1.0, 'CH3OH-g': 0.0, 'C2H6-g': 1.0}
+#     ]
+# }
+```
+
+## 🤝 Contributing
+
+Contributions are highly welcome — bug fixes, new calculation routines, mixture models, extended unit tests, documentation, etc.
+
+## 📝 License
+
+This project is distributed under the Apache License, Version 2.0, which grants you broad freedom to use, modify, and integrate the software into your own applications or projects, provided that you comply with the conditions outlined in the license. Although Apache 2.0 does not require users to retain explicit author credit beyond standard copyright and license notices, I kindly request that if you incorporate this work into your own software, you acknowledge Sina Gilassi as the original author. Referencing the original repository or documentation is appreciated, as it helps recognize the effort invested in developing and maintaining this project.
+
+## ❓ FAQ
+
+For any question, contact me on [LinkedIn](https://www.linkedin.com/in/sina-gilassi/)
+
+## 👨‍💻 Authors
+
+- [@sinagilassi](https://www.github.com/sinagilassi)

pyreactlab_core-0.1.0/README.md

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+# 🧪 PyReactLab-Core
+
+[![PyPI Downloads](https://static.pepy.tech/badge/pyreactlab-core/month)](https://pepy.tech/projects/pyreactlab-core)
+![PyPI](https://img.shields.io/pypi/v/pyreactlab-core)
+![Python Version](https://img.shields.io/pypi/pyversions/pyreactlab-core.svg)
+![License](https://img.shields.io/pypi/l/pyreactlab-core)
+![Read the Docs](https://img.shields.io/readthedocs/pyreactlab-core)
+
+**PyReactLab-Core** is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis.
+
+## ✨ Features
+
+- **⚗️ Reaction Representation**: Define and manipulate chemical reactions with ease.
+- **⚖️ Stoichiometry Calculations**: Perform stoichiometric calculations for reactions.
+- **🔬 Reaction Analysis**: Analyze reaction properties and behaviors.
+- **🧩 Extensible Design**: Built to be extended by other PyReactLab modules.
+
+## 📦 Installation
+
+You can install PyReactLab-Core via pip:
+
+```bash
+pip install pyreactlab-core
+```
+
+## 🚀 Usage
+
+### Introduce a reaction
+
+A typical reaction can be introduced as follows:
+
+```python
+from pyreactlab_core import Reaction
+
+reaction = Reaction(
+    name="Combustion of Methane",
+    reaction="CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)"
+)
+
+# print analysis
+print(
+    f"[bold underline]Reaction Analysis for: {reaction_1.name}[/bold underline]")
+print(f"Reaction: {reaction_1.reaction}")
+print(f"Reactants: {reaction_1.reactants}")
+print(f"Products: {reaction_1.products}")
+print(f"Reaction Coefficients: {reaction_1.reaction_coefficients}")
+print(f"Reaction Stoichiometry: {reaction_1.reaction_stoichiometry}")
+print(f"State Counts: {reaction_1.state_count}")
+print(f"Reaction Phase: {reaction_1.reaction_phase}")
+print(f"Reaction State: {reaction_1.reaction_state}")
+print(f"Carbon Count: {reaction_1.carbon_count}")
+print(f"Reactants Names: {reaction_1.reactants_names}")
+print(f"Products Names: {reaction_1.products_names}")
+
+# results:
+# Reaction: CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)
+# Component IDs: {'CO2-g': 1, 'H2-g': 2, 'CH3OH-g': 3, 'H2O-g': 4}
+# Reaction Mode Symbol: =>
+# Symbolic Unbalanced Reaction: CO2 + H2 => CH3OH + H2O
+# Symbolic Reaction: CO2 + 3.0H2 => CH3OH + H2O
+# Reactants: [{'coefficient': 1.0, 'molecule': 'CO2', 'state': 'g', 'molecule_state': 'CO2-g'}, {'coefficient': 3.0, 'molecule': 'H2', 'state': 'g', 'molecule_state': 'H2-g'}]
+# Products: [{'coefficient': 1.0, 'molecule': 'CH3OH', 'state': 'g', 'molecule_state': 'CH3OH-g'}, {'coefficient': 1.0, 'molecule': 'H2O', 'state': 'g', 'molecule_state': 'H2O-g'}]
+# Reaction Coefficients: 2.0
+# Reaction Stoichiometry: {'CO2-g': -1.0, 'H2-g': -3.0, 'CH3OH-g': 1.0, 'H2O-g': 1.0}
+# State Counts: {'g': 4, 'l': 0, 'aq': 0, 's': 0}
+# Reaction Phase: gas
+# Reaction State: {'CO2-g': 'g', 'H2-g': 'g', 'CH3OH-g': 'g', 'H2O-g': 'g'}
+# Carbon Count: {'CO2-g': 1.0, 'H2-g': 0.0, 'CH3OH-g': 1.0, 'H2O-g': 0.0}
+# Reactants Names: ['CO2-g', 'H2-g']
+# Products Names: ['CH3OH-g', 'H2O-g']
+```
+
+### Stoichiometric Balance
+
+You can check if a reaction is balanced:
+
+```python
+from pyreactlab_core import Reaction
+from pyreactlab_core.core import balance
+
+# define a reaction
+reaction = Reaction(
+    name="Combustion of Methane",
+    reaction="CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)"
+)
+
+# balance the reaction automatically
+balanced_reaction = balance(reaction)
+print(f"Balanced Reaction: {balanced_reaction.reaction}")
+```
+
+### Stoichiometric Matrix
+
+You can create a stoichiometric matrix for a list of reactions:
+
+```python
+from pyreactlab_core import Reaction
+from pyreactlab_core import rxn, rxn_stoichiometry, rxns_stoichiometry
+
+# NOTE: define reaction string
+reaction_1 = "CO2(g) + 3H2(g) => CH3OH(g) + H2O(g)"
+name_1 = "CO2 Hydrogenation to Methanol"
+
+# second reaction
+reaction_2 = "C2H4(g) + H2(g) => C2H6(g)"
+name_2 = "Ethylene Hydrogenation to Ethane"
+
+# NOTE: create reaction instance
+rxn_1: Reaction = rxn(
+    reaction_str=reaction_1,
+    name=name_1
+)
+
+rxn_2: Reaction = rxn(
+    reaction_str=reaction_2,
+    name=name_2
+)
+
+# NOTE: Get stoichiometry matrices for multiple reactions
+reactions_list = [rxn_1, rxn_2]
+stoichiometry_matrices = rxns_stoichiometry(
+    reactions=reactions_list,
+)
+# log
+print(stoichiometry_matrices)
+
+# results:
+# {
+#     'components': ['CO2-g', 'H2O-g', 'C2H4-g', 'H2-g', 'CH3OH-g', 'C2H6-g'],
+#     'component_ids': {'CO2-g': 0, 'H2O-g': 1, 'C2H4-g': 2, 'H2-g': 3, 'CH3OH-g': 4, 'C2H6-g': 5},
+#     'stoichiometry_matrices_list': [[-1.0, 1.0, 0.0, -3.0, 1.0, 0.0], [0.0, 0.0, -1.0, -1.0, 0.0, 1.0]],
+#     'stoichiometry_matrices_dict': [
+#         {'CO2-g': -1.0, 'H2O-g': 1.0, 'C2H4-g': 0.0, 'H2-g': -3.0, 'CH3OH-g': 1.0, 'C2H6-g': 0.0},
+#         {'CO2-g': 0.0, 'H2O-g': 0.0, 'C2H4-g': -1.0, 'H2-g': -1.0, 'CH3OH-g': 0.0, 'C2H6-g': 1.0}
+#     ]
+# }
+```
+
+## 🤝 Contributing
+
+Contributions are highly welcome — bug fixes, new calculation routines, mixture models, extended unit tests, documentation, etc.
+
+## 📝 License
+
+This project is distributed under the Apache License, Version 2.0, which grants you broad freedom to use, modify, and integrate the software into your own applications or projects, provided that you comply with the conditions outlined in the license. Although Apache 2.0 does not require users to retain explicit author credit beyond standard copyright and license notices, I kindly request that if you incorporate this work into your own software, you acknowledge Sina Gilassi as the original author. Referencing the original repository or documentation is appreciated, as it helps recognize the effort invested in developing and maintaining this project.
+
+## ❓ FAQ
+
+For any question, contact me on [LinkedIn](https://www.linkedin.com/in/sina-gilassi/)
+
+## 👨‍💻 Authors
+
+- [@sinagilassi](https://www.github.com/sinagilassi)

pyreactlab_core-0.1.0/pyproject.toml

@@ -0,0 +1,72 @@
+[build-system]
+requires = ["setuptools>=61.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pyreactlab-core"
+version = "0.1.0"
+description = "pyreactlab-core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis."
+readme = "README.md"
+requires-python = ">=3.11"
+license = "Apache-2.0"
+license-files = ["LICENSE"]
+authors = [
+    {name = "Sina Gilassi", email = "sina.gilassi@gmail.com"}
+]
+keywords = [
+    "chemical-engineering",
+    "chemical-reactions",
+    "reaction-representation",
+    "reaction-stoichiometry",
+    "reaction-analysis",
+]
+classifiers = [
+    "Development Status :: 1 - Planning",
+    "Intended Audience :: Education",
+    "Programming Language :: Python :: 3.11",
+    "Operating System :: Unix",
+    "Operating System :: MacOS :: MacOS X",
+    "Operating System :: Microsoft :: Windows",
+]
+dependencies = [
+    "numpy>=2.4.0",
+    "pydantic>=2.12.5",
+    "pydantic-settings>=2.12.0",
+    "scipy>=1.16.3",
+]
+
+[project.urls]
+Homepage = "https://github.com/sinagilassi/PyReactLab-Core"
+Documentation = "https://pyreactlab-core.readthedocs.io/en/latest/"
+Source = "https://github.com/sinagilassi/PyReactLab-Core"
+Tracker = "https://github.com/sinagilassi/PyReactLab-Core/issues"
+
+[tool.setuptools]
+include-package-data = true
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["pyreactlab_core*"]
+exclude = [
+    "tests",
+    "tests.*",
+    "examples",
+    "examples.*",
+    "notebooks",
+    "notebooks.*",
+    "statics",
+    "statics.*",
+    "private",
+    "private.*",
+    "app",
+    "app.*"
+]
+
+[tool.setuptools.package-data]
+pyreactlab_core = [
+    "config/*.yml",
+    "data/*.csv",
+    "templates/*.html",
+    "static/*",
+    "static/**/*"
+]

pyreactlab_core-0.1.0/pyreactlab_core/__init__.py

@@ -0,0 +1,25 @@
+# config
+from .configs.info import (
+    __version__,
+    __author__,
+    __package_name__,
+    __description__,
+    __email__,
+    __license__,
+)
+
+from .app import rxn, rxn_stoichiometry, rxns_stoichiometry
+
+__all__ = [
+    # config
+    "__version__",
+    "__author__",
+    "__package_name__",
+    "__description__",
+    "__email__",
+    "__license__",
+    # app
+    "rxn",
+    "rxn_stoichiometry",
+    "rxns_stoichiometry",
+]