PyThermoLinkDB 1.1.0

PyThermoLinkDB is a Python package providing a robust and efficient interface between `PyThermoDB` and other applications.

PyThermoLinkDB

PyThermoLinkDB is a Python package providing a robust and efficient interface between PyThermoDB and other applications. It enables seamless thermodynamic data exchange, integration, and analysis. With PyThermoLinkDB, developers can easily link PyThermoDB to various tools, frameworks, and databases, streamlining thermodynamic workflows.

✨ Key Features

• 🔹 Simple and intuitive API

• ⚡ Efficient data transfer and integration

• 📂 Compatible with multiple data formats

• 📚 Extensive documentation and examples

Ideal for researchers, engineers, and developers working with thermodynamic data, PyThermoLinkDB simplifies data integration and analysis, accelerating scientific discoveries and industrial applications.

🌐 Google Colab

You can run PyThermoLinkDB in Google Colab:

• Basic Usage 1

📥 Installation

Install pyThermoLinkDB and PyThermoDB with pip

pip install pyThermoLinkDB 

pip install PyThermoDB

🛠️ Usage Example

🔄 Load ThermoDB

# import packages/modules

import os

from rich import print

import pyThermoLinkDB as ptdblink

import pyThermoDB as ptdb



# SECTION CO2

CO2_thermodb_file = os.path.join(

    os.getcwd(), 'test', 'carbon dioxide-1.pkl')

# load

CO2_thermodb = ptdb.load_thermodb(CO2_thermodb_file)

print(type(CO2_thermodb))



# check

print(CO2_thermodb.check())



# SECTION methanol

# thermodb file name

MeOH_thermodb_file = os.path.join(os.getcwd(), 'test', 'methanol-1.pkl')

print(f"thermodb file: {MeOH_thermodb_file}")

# load

MeOH_thermodb = ptdb.load_thermodb(MeOH_thermodb_file)

print(type(MeOH_thermodb))



MeOH_thermodb



# check

print(MeOH_thermodb.check())



# SECTION nrtl

# thermodb file name

nrtl_thermodb_file = os.path.join(

    os.getcwd(), 'test', 'thermodb_nrtl_1.pkl')

print(f"thermodb file: {nrtl_thermodb_file}")

# load

nrtl_thermodb = ptdb.load_thermodb(nrtl_thermodb_file)

print(type(nrtl_thermodb))



# check

print(nrtl_thermodb.check())

🔌 Initialize Thermodb Hub

# init thermodb hub

thub1 = ptdblink.init()

print(type(thub1))



# add component thermodb

thub1.add_thermodb('MeOH', MeOH_thermodb)

thub1.add_thermodb('CO2', CO2_thermodb)

# matrix data

thub1.add_thermodb('NRTL', nrtl_thermodb)



# get components

print(thub1.items())

⚙️ ThermoDB Link Configuration

# add thermodb rule

thermodb_config_file = os.path.join(os.getcwd(), 'test', 'thermodb_config.yml')



# all components

res_ = thub1.config_thermodb_rule(thermodb_config_file)

# selected components

#res_ = thub1.config_thermodb_rule(thermodb_config_file, names=["MeOH", "CO2"])

print(res_)

🔨 Build ThermoDB Hub

# build

datasource, equationsource = thub1.build()

print(datasource)

print(equationsource)



# hub

print(thub1.hub)

📊 Retrieve Data

# CO2 data

dt1_ = datasource['CO2']['Pc']

print(type(dt1_))

print(dt1_)



# MeOH data

dt2_ = datasource['MeOH']['Tc']

print(type(dt2_))

print(dt2_)



# NRTL data

dt3_ = datasource['NRTL']['alpha_i_j']

print(type(dt3_))

print(dt3_.ij("Alpha_methanol_ethanol"))



# CO2 equation

eq1_ = equationsource['CO2']['VaPr']

print(type(eq1_))

print(eq1_)

print(eq1_.args)

print(eq1_.cal(T=298.15))



# nrtl equation

eq2_ = equationsource['NRTL']['tau_i_j']

print(type(eq2_))

print(eq2_)

print(eq2_.args)

print(eq2_.cal(T=298.15))

❓ FAQ

For any question, contact me on LinkedIn

👨‍💻 Authors

• @sinagilassi