search

YAMACS-SML / GUIDE

Yasara Plugin for QM calculations
GNU General Public License v3.0
11 stars 0 forks source link

readme

GUIDE

Yasara Plugin for QM calculations

GUIDE is a plugin that enables users to perform ORCA and MOPAC Quantum Mechanical (QM) calculations through YASARA, providing a graphical user interface (GUI) for running calculations typically performed via a command-line interface. The plugin was developed using Python programming language. To install the plugin user needs to install YASARA (Structure), ORCA (version 5.0 or letter), MOPAC (MOPAC2016) and Python (3.8 or higher) in the system. The exact installation process is mentioned below in chronological order. For MOPAC (version 22.1.1) download the files from https://github.com/openmopac/mopac/releases/tag/v22.1.1 and follow point number 3c.

  1. Download and install ORCA and MOPAC for your system. ORCA: https://orcaforum.kofo.mpg.de/app.php/portal MOPAC2016:http://openmopac.net/Download_MOPAC_Executable_Step2.html MOPAC22.1.1: https://github.com/openmopac/mopac/releases/tag/v22.1.1

  2. Download and install YASARA view suite (free) or YASARA structure suite from YASARA official page (http://www.yasara.org/downloads.htm).

  3. From the GitHub page https://github.com/YAMACS-SML/GUIDE download the Guide files a. If you have YASARA View installed, download the file GUIDE_YASARA_view.py b. If you have Yasara Structure installed, download the file GUIDE_YASARA_structure.py (Unlike the YASARA view (free version), the YASARA Structure suite has some extra features like Energy minimization, Charge calculation, Fixing of atoms etc., allowing several advanced-level QM calculations using GUIDE) c. If you have Yasara Structure installed and want to use the latest version of mopac, download the file GUIDE_YASARA_structur_2.py. This version also allows user to perform QM calculation for exotic metal elements. (Ex: Ru Ge As Nb Mo Tc Rh Sb W Fr Es Cf Bk Cm Am Np Pa Ac Rn At Po Bi Ho Sb3 Ru1 Ge1 Tc Sb Te Pm Ta Re Os Ir Bs Fm).

  4. Place the .py file in the plg folder inside YASARA installation path (...Yasara/plg). For more information, please watch the video https://github.com/YAMACS-SML/GUIDE/blob/main/video_tutorials/1_GUIDE_installation.mp4.

  5. Launch the GUIDE plugin from the YASARA toolbar. a. The YASARA window will display the YASARA python path information. b. A file named "module_command.txt" will be generated in the specific directory. c. Additionally, the YASARA python path information will be written in the "module.txt" file located in the YASARA installation's "plg" folder. d. The "module_command.txt" file will provide installation instructions for the required Python modules. Follow the instructions to install the necessary modules. For further details, refer to section 2.1 of the manual.

If you encounter an issue, please check the FAQs in the Wiki section. There may already be a solution to your problem!

Notes** To address the module importing error in YASARA version 23.5.9 or letter, follow these steps:

1.First go to the yasara/epy folder and rename the existing 'win' folder by 'oldwin'. Make a newfolder by the name 'win' 2.Go to windows python path (e.g., C:\python310) by using CMD (Windows) or searche for python310.exe/python.exe file on go to the path. 3.Install all the essential python modules in Windows default python version. 4.Copy all the files of that folder and paste it in the new 'win' folder at yasara/epy directory.