MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations

This program uses Python to implement many geometry optimization methods for learning purposes. It can also automatically calculate the transition-state structure from a single equilibrium geometry. This resource is freely available under the terms of the GNU General Public License v3 (GPLv3). Please refer to the GitHub repository (https://github.com/ss0832/MultiOptPy) for detailed usage instructions. Run a Sample Calculation 1 (only use GFN2-xTB, written in Japanese and English) Run a Sample Calculation 2 (GFN2-xTB + PySCF(HF/STO-3G), written in Japanese and English) Notice 1: This program has not been validated through experimentation in a laboratory setting. I am releasing this code to enable community contributions and collaborative development. Use it at your own discretion and validate the results independently. Notice 2: This program is currently under active development. Features are subject to change. Use at your own risk. (Docker images) https://github.com/ss0832/mop_docker_image v1.21.2: Improve performance of automated reaction network mapping and fix small issues (Please refer to the GitHub release notes for further details.) v1.21.1: Fix some critical bugs. v1.21.0: Add an experimental framework for automated reaction network mapping and fix small issues (Please refer to the GitHub release notes for further details.) Dataset generated during the operational test of the reaction network mapping workflow. The codebase associated with this specific execution is hosted on GitHub (https://github.com/ss0832/mop_mapper_test/). v1.20.9: Implementation of O1NumHess (Please refer to the GitHub release notes for further details.) v1.20.8: Fixed numerical calculation issues in bias potentials for angles, dihedrals, and out-of-plane angles. (Please refer to the GitHub release notes for further details.) v1.20.7 Fix numerical stability for linear molecules and add new features. (Please refer to the GitHub repository for details.) v1.20.5: ORCA 6.1.0 Interface Implementation (Please refer to the GitHub repository for details.) v1.20.4: Fix bugs v1.20.3: Mode-Following/Constrained RS-I-RFO Algorithms and Model Function Optimization (Please refer to the GitHub repository for details.) v1.20.2: Available for Command Line Interface (CLI) Functionality (v1.20.2, Linux/pip Installation Required) For detailed command usage and options, please refer to the GitHub repository. ``` ## Installation via pip (Linux) conda create -n python=3.12 pip conda activate pip install multioptpy ``` PyPI Link: https://pypi.org/project/MultiOptPy/ v1.20.1: Resolved numerical instability and critical edge case related to low-cost empirical model Hessian singularity. v1.20.0 : Initial release in Zenodo