GmsOne

GmsOne is a GUI launcher for macOS designed to simplify job management for the computational chemistry software "GAMESS."
It allows users to add multiple jobs to a queue and run them sequentially without complex command-line operations.

For more details on GmsOne, please go to https://pc-chem-basics.blog.jp/archives/38065995.html

Requirements

GmsOne requires the following environment to run from source:

• Python 3.8 or higher
• customtkinter library

Caution

Supported GAMESS Versions

This application is specifically optimized for GAMESS version 30Jun2020R1.

Older versions (e.g., 30Sep2018R3-Lion or earlier) are not supported due to differences in path handling within the rungms script, which may cause execution errors (e.g., path modifier errors).

Installation

1. Check your Python version Make sure you have Python 3.8+ installed:

   python3 --version

2. Install the required package Install customtkinter via pip:

   pip3 install customtkinter

3. Run the application

   python3 GmsOne.py

Tips for Path Settings

To ensure stable execution, please follow these rules in the SETTINGS window:

• Use Absolute Paths (starting with /Users/...).
• Do not add a trailing slash / at the end of directory paths.
  • Good: /Users/name/gamess
  • Bad: /Users/name/gamess/

Building the App (.app)

If you want to package GmsOne as a standalone macOS application using py2app, follow these steps. This build configuration is optimized for Intel (x86_64) architecture.

Build Commands

Run the following commands in your terminal:

# Set environment variable to skip internal packaging if necessaryexport PY2APP_SKIP_PACKAGING=1
# Build the .app for x86_64 architecture
python3.12 setup.py py2app --arch=x86_64

Important

For macOS Users

Please move GmsOne.app to your /Applications folder before launching it for the first time. Running the app directly from a downloaded folder may trigger macOS security features (App Translocation), which can prevent your settings from being saved correctly.