Metadata-Version: 2.4
Name: PyThermoDB
Version: 1.8.7
Summary: PyThermoDB is a lightweight and user-friendly Python package designed to provide quick access to essential thermodynamic data.
Author: Sina Gilassi
Author-email: <sina.gilassi@gmail.com>
License: MIT
Keywords: python,chemical engineering,thermodynamics,PyThermoDB,thermodynamic data
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Education
Classifier: Programming Language :: Python :: 3.13
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Requires-Python: >=3.10
Description-Content-Type: text/markdown
Requires-Dist: pandas
Requires-Dist: requests
Requires-Dist: urllib3
Requires-Dist: numpy
Requires-Dist: PyYAML
Requires-Dist: sympy
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: keywords
Dynamic: license
Dynamic: requires-dist
Dynamic: requires-python
Dynamic: summary


# 🧪 Python Thermodynamics Databook



![PyThermoDB](./statics/pythermo-3.png)



![Downloads](https://img.shields.io/pypi/dm/PyThermoDB) ![PyPI](https://img.shields.io/pypi/v/PyThermoDB) ![Python Version](https://img.shields.io/pypi/pyversions/PyThermoDB.svg) ![License](https://img.shields.io/pypi/l/PyThermoDB) ![Read the Docs](https://img.shields.io/readthedocs/pythermodb)



PyThermoDB is a lightweight and user-friendly Python package designed to provide quick access to essential thermodynamic data. Whether you're a student, researcher, or engineer, this package serves as a valuable resource for retrieving thermodynamic properties, equations, and constants from your `custom thermodynamic database` (csv files).



## ✨ Key Features:



- 📚 **Handbook Data**: The package sources its data from well-established thermodynamics handbooks, ensuring accuracy and reliability (*updated regularly*).

- 🔧 **Custom Thermodynamic Database**: It is possible to builtin your own thermodynamic databook for your project.

- 🧩 **Minimal Dependencies**: Built with simplicity in mind, the package has minimal external dependencies, making it easy to integrate into your projects.

- 🌐 **Open Source**: Feel free to explore, contribute, and customize the package according to your needs.



## 📓 Interactive Notebooks with Binder



Try PyThermoDB directly in your browser without any installation using Binder. You can find examples regarding the following contents:



  - **Import Libraries**: Import the necessary libraries including pyThermoDB and rich.

  - **Check Versions**: Print the version of pyThermoDB.

  - **App Initialization**: Initialize the pyThermoDB application.

  - **Databook List**: List all available databooks.

  - **Table List**: List all tables in a specific databook.

  - **Table Info**: Get information about a specific table.

  - **Load Tables**: Load and display data and equations from tables.

  - **Check Component Availability**: Check if a component is available in a specific table.

  - **Build Data**: Build data for a specific component from a table.

  - **Build Equation**: Build an equation for a specific component from a table.



Click on any of the following links to launch interactive Jupyter notebooks:



* [Basic Usage 1](https://mybinder.org/v2/gh/sinagilassi/PyThermoDB/HEAD?urlpath=%2Fdoc%2Ftree%2Fnotebooks%2Fdoc1.ipynb)

* [Custom Reference](https://mybinder.org/v2/gh/sinagilassi/PyThermoDB/HEAD?urlpath=%2Fdoc%2Ftree%2Fnotebooks%2Fref-external.ipynb)



## 🔬 Google Colab Examples



Try PyThermoDB directly in your browser with these interactive examples:



- 🔍 **Search Database**

  [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1y5GIE4DH73SwOF2JhsTug2_U_h9Fqexx?usp=sharing)



- 📊 **CO₂ Thermodynamic Data**

  [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1mzu70kACdvoB_jO6gTGVegGtK_ssOOHq?usp=sharing)



- 🔎 **Check Component Availability**

  [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1HdGHS_uypEf_yzsq7fZyLZH3dWnjYVSg?usp=sharing)



- 📘 **Basic Usage 2**

  [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1vj84afCy0qKfHZzQdvLiJRiVstiCX0so?usp=sharing)



- 🔰 **Basic Usage 1**

  [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1jWkaSJ280AZFn9t8X7_bqz_pYtY2QKbr?usp=sharing)



## 🚀 Streamlit App



Check out `PyThermoDB` live! [🔗 PyThermoDB on Streamlit](https://pythermodb.streamlit.app/)



## 📥 Installation



Install PyThermoDB with pip:



```python

import pyThermoDB as ptdb

# check version

print(ptdb.__version__)

```



## 🛠️ Usage Examples



* **Databook reference initialization**:



```python

# databook reference initialization

tdb = ptdb.init()

```



* **📚 DATABOOK LIST**:



```python

# databook

db_list = tdb.list_databooks()

print(db_list)

```



* **📋 TABLE LIST**:



list_tables(`databook_name or databook_id`)



```python

# table list

tb_lists = tdb.list_tables(1)

print(tb_lists)

```



* **ℹ️ TABLE INFO**:



table_info(`databook_name or id`, `table_name or id`)



```python

# display a table

tb_info = tdb.table_info(1, 2)

print(tb_info)

```



* **📊 LOAD TABLE DATA/EQUATION**:



table_data(`databook_name or id`, `table_name or id`)



```python

# table load

res_ = tdb.table_data(1, 2)

print(res_)

```



* **📥 LOAD TABLES DATA|EQUATION STRUCTURE** (before building):



equation_load(`databook_name or id`, `table_name or id`)



```python

# load equation to check

vapor_pressure_tb = tdb.equation_load(1, 4)

print(vapor_pressure_tb.eq_structure(1))

# load data to check

data_table = tdb.data_load(1, 2)

print(data_table.data_structure())

```



* **🔍 CHECK COMPONENT AVAILABILITY IN A TABLE**:



get_component_data(`component name`, `databook_name or id`, `table_name or id`, ...)



```python

# check component availability in the databook and table

comp1 = "carbon Dioxide"



# method 1

# CO2_check_availability = tdb.check_component(comp1, 1, 2)



# method 2:

comp_data = tdb.get_component_data(comp1, 1, 2, dataframe=True)

print(comp_data)

```



* **🏗️ BUILD DATA OBJECT**:



build_data(`component name`, `databook_name or id`, `table_name or id`)



```python

# build data

CO2_data = tdb.build_data(comp1, 1, 2)

print(CO2_data.data_structure())

print(CO2_data.get_property(4))

```



* **📐 BUILD EQUATION OBJECT**:



build_equation(`component name`, `databook_name or id`, `table_name or id`)



```python

# build an equation

eq = tdb.build_equation(comp1, 1, 4)

print(eq.args)

res = eq.cal(T=298.15)

print(res*1e-5)

```



## 🧱 Build ThermoDB for Components



DataTable & EquationTable saved as an object in `Carbon Dioxide.pkl`



* **🔨 BUILD THERMODB**:



```python

# build a thermodb

thermo_db = ptdb.build_thermodb()

print(type(thermo_db))



# version

print(thermo_db.build_version)



# thermodb name

print(thermo_db.thermodb_name)



# * add TableData

thermo_db.add_data('general', comp1_data)

# * add TableEquation

thermo_db.add_data('heat-capacity', comp1_eq)

thermo_db.add_data('vapor-pressure', vapor_pressure_eq)

# add string

# thermo_db.add_data('dHf', {'dHf_IG': 152})

# file name

# thermodb_file_path = os.path.join(os.getcwd(), f'{comp1}')

# save

thermo_db.save(

    f'{comp1}', file_path='..\\pyThermoDB\\tests')

```



* **🔍 CHECK THERMODB**:



```python

# check all properties and functions registered

print(thermo_db.check_properties())

print(thermo_db.check_functions())

```



## 📂 Load a ThermoDB



`Carbon Dioxide.pkl` can be loaded as:



* **📤 LOAD THERMODB FILE**:



```python

# ref

thermodb_file = 'Carbon Dioxide.pkl'

thermodb_path = os.path.join(os.getcwd(), thermodb_file)

print(thermodb_path)

```



* **📥 LOAD THERMODB**:



```python

# load thermodb

CO2_thermodb = ptdb.load_thermodb(thermodb_path)

print(type(CO2_thermodb))

```



* **✅ CHECK THERMODB**:



```python

# check all properties and functions registered

print(CO2_thermodb.check())

```



## 🧮 Custom Integral



* **Step 1**:



  Modify `yml file` by adding `CUSTOM-INTEGRAL`.



* **Step 2**:



  Add a name for the new integral body.



* **Step 3**:



  Add a list containing the integral body.



```yml

CUSTOM-INTEGRAL:

    Cp/R:

        - A1 = parms['a0']*args['T1']

        - B1 = (parms['a1']/2)*(args['T1']**2)

        - C1 = (parms['a2']/3)*(args['T1']**3)

        - D1 = (parms['a3']/4)*(args['T1']**4)

        - E1 = (parms['a4']/5)*(args['T1']**5)

        - res1 =  A1 + B1 + C1 + D1 + E1

        - A2 = parms['a0']*args['T2']

        - B2 = (parms['a1']/2)*(args['T2']**2)

        - C2 = (parms['a2']/3)*(args['T2']**3)

        - D2 = (parms['a3']/4)*(args['T2']**4)

        - E2 = (parms['a4']/5)*(args['T2']**5)

        - res2 =  A2 + B2 + C2 + D2 + E2

        - res = res2 - res1

```



* **🔬 CHECK AS**:



```python

# check custom integral

print(comp1_eq.custom_integral)

# check body

print(comp1_eq.check_custom_integral_equation_body('Cp/R'))



# Cp/R

Cp_cal_custom_integral_Cp__R = comp1_eq.cal_custom_integral(

    'Cp/R', T1=298.15, T2=320)

print(Cp_cal_custom_integral_Cp__R)

```



## 📚 Custom Databook & Table



PyThermoDB allows you to define and use custom databooks and tables for your specific thermodynamic data needs. Here's how you can set up and use a custom databook and table:



* **📝 Define Custom Reference**



Check `csv` and `yml` files to be familiar with the right format!



```python

# Define custom reference

custom_ref = {

  'reference': ['nrtl.yml'],

  'tables': [

    'Non-randomness parameters of the NRTL equation.csv',

    'Interaction parameters of the NRTL equation.csv'

  ]

}

```



* **📋 List Tables in Databook**



```python

# List tables in databook

tb_lists = tdb.list_tables('NRTL', res_format='json')

print(tb_lists)

```



* **📂 Load Table Data**



table_data(`databook_name or id`, `table_name or id`)



```python

# Load table data

tb_data = tdb.table_data(7, 1)

print(tb_data)

```



* **🏗️ Build ThermoDB for the Custom Reference**



```python

# Build ThermoDB

thermo_db = ptdb.build_thermodb()

thermo_db.add_data('nrtl_alpha', nrtl_alpha)

thermo_db.add_data('nrtl_tau', nrtl_tau_eq)

thermo_db.save('thermodb_nrtl_0', file_path='notebooks')

```



## 📝 License



This project is licensed under the MIT License. You are free to use, modify, and distribute this software in your own applications or projects. However, if you choose to use this app in another app or software, please ensure that my name, Sina Gilassi, remains credited as the original author. This includes retaining any references to the original repository or documentation where applicable. By doing so, you help acknowledge the effort and time invested in creating this project.



## ❓ FAQ



For any question, contact me on [LinkedIn](https://www.linkedin.com/in/sina-gilassi/)





## 👨‍💻 Authors



- [@sinagilassi](https://www.github.com/sinagilassi)

