pyphyschemtools documentation

Welcome to pyphyschemtools. This documentation combines computational tools with scientific theoretical reviews to support your chemical and physical chemistry workflows.

The package provides a versatile ecosystem for researchers:

• Python “API of APIs”: High-level wrappers that unify various libraries (like mendeleev, scipy, and rdkit) into a simplified, consistent interface for Python scripts and Jupyter Notebooks. See the Docs and Theory section below, as well as the Interactive Examples and the API Reference.

• CLI Tools: A robust set of command-line utilities for rapid post-processing and job management in VASP and Gaussian environments. For more details on computational workflows and tool usage, please see the Quantum Chemistry Corner.

📚 Docs and Theory

• Cheminformatics
  • 2D representation of organic and inorganic compounds
• Structural Chemistry - Chemistry in 3 dimensions
• Chemical Kinetics
  • Kinetic Order of Reaction Determination, KORD
• Nanochemistry
• Organic Chemsitry
• Periodic Table
• Spectra
  • Simulation of VUV spectra by TDDFT calculations
• Fundamental Units
  • Quick Start
  • Energy
  • Pressure
  • Length
  • Area
  • Volume
  • Mass
  • Molar Mass
  • Density
  • Temperature
• Miscellaneous tools
  • Branded QR Code Generation

🐍 Python Environment Management

• Python environmennt management
  • Key Features
  • Usage
  • Configuration: Setting up PIP_MGMT_FOLDER

🚀 Interactive Examples

• Examples (Google Colab)

⚛️ Quantum Chemistry Corner

• Quantum Chemistry Corner
  • 🚀 Brief introduction, dependencies and examples
  • ⚛️ Tools for VASP
  • ⚛️ Tools for Gaussian
  • 🤝 How to contribute?

🛠️ API Reference (Technical)

• pyphyschemtools
  • pyphyschemtools package