Install Quantum Pilot¶
Everything below runs entirely on your own machine. There's no account, no API key required for the core functionality, and nothing is sent to a remote server, Quantum Pilot drives your own local Gaussian and/or GAMESS install.
Prerequisites¶
Two things, and these are the only hard requirements:
- Python 3.9 or newer
- A working install of Gaussian and/or GAMESS, whichever you have access to and a license for
Quantum Pilot doesn't include either of these, it's an orchestration layer that drives your existing install. If you only have one of the two, that's fine; the installer lets you set up just one tool.
Two more optional system tools
Open Babel (obabel on PATH) is needed only for the optional
"export to .xyz / .cdxml" features and for loading ChemDraw files, both tools run fine without
it if you never use those options. freqchk, which ships with Gaussian itself, is needed only
for GaussBot's optional G-corr (thermal correction) feature.
Get the source¶
-
Clone from GitHub
-
Or download a ZIP
Run the installer¶
Interactive by default. It will ask:
- Which tool(s) to install, GaussBot only, GamessBot only, or both.
- Your Gaussian environment, it checks whether
g09root/GAUSS_SCRDIRare already set in your shell, or already present in~/.bashrc/~/.bash_profile, and offers to reuse them. If nothing is found, it asks you to type them in. - Your GAMESS paths (only if installing GamessBot), the path to your
rungmsscript and a scratch directory.
Each tool gets its own Python virtual environment, its own dependencies, and a small .env file
holding whatever machine-specific settings the installer collected, nothing gets written into your
actual shell profile.
Safe to copy anywhere
The installer resolves its own location fresh, every time it runs. Copy the whole folder to a
different machine, a different user, a different path, rerun install.sh there, and it works
identically. Nothing is tied to any one person's file layout.
Non-interactive / scripted install¶
For automated setups, set environment variables and pass --yes:
BOT_INSTALL_CHOICE=3 \
BOT_G09ROOT=/home/you \
BOT_GAUSS_SCRDIR=/scratch \
BOT_RUNGMS_PATH=/path/to/gamess/rungms \
BOT_GAMESS_SCRATCH_DIR=/path/to/gamess_scratch \
./install.sh --yes
BOT_INSTALL_CHOICE: 1 = GaussBot only, 2 = GamessBot only, 3 = both (default).
Launching each tool¶
Each tool has a portable launcher script that picks up its own .env settings automatically:
gaussbot/run_gui.sh # opens http://127.0.0.1:8765
gamessbot/run_gui.sh # opens http://127.0.0.1:8766
Each opens a browser tab automatically once its local server is ready.
The landing page¶
If you're running both tools, a small landing page links to whichever is currently up:
Its links are resolved live from each tool's own .env, change a port later, and this page stays
correct without editing anything.
Command-line interface¶
Both tools also install as real terminal commands inside their own virtual environment, for scripting or batch use instead of the GUI:
Changing settings later¶
Machine specific settings, Gaussian environment, GAMESS paths, ports, live in each tool's own
.env file (gaussbot/.env, gamessbot/.env). Edit them directly any time; no reinstall needed,
just restart that tool's run_gui.sh.
Installation walkthrough (video)¶
The same install shown above, recorded start to finish on a clean machine.
Duration
~5 MinutesVideo Tutorial
Topics Covered
- Prerequisites and cloning the repository
- Running install.sh, interactively and non interactively
- Launching GaussBot, GamessBot, and the landing page
- Using the CLI instead of the GUI
Related Documentation
Questions or issues¶
Open an issue on GitHub, or reach us at theochem.cc@gmail.com.