Installing SEAMM with the Manager

Attention

SEAMM runs on macOS and Linux. On Windows, use the Windows Subsystem for Linux (WSL); the installation is identical to that on any Linux system. Windows 11 supports graphical programs in WSL, so the SEAMM GUI works there. Windows 10 and its WSL do not, so on Windows 10 you can run calculations but not the GUI.

What you need

uv. The SEAMM Manager is installed with uv, a single program with no dependencies. It also downloads the right version of Python for SEAMM, so you do not need to install Python yourself. Open a terminal and run:

curl -LsSf https://astral.sh/uv/install.sh | sh

Then open a new terminal, or run source ~/.local/bin/env, so that uv is on your path. No administrator access is needed, so this works in your own account on a cluster too.

conda, only for the codes. SEAMM itself does not use conda. The plug-ins for external codes – MOPAC, Psi4, LAMMPS, DFTB+, xTB, Packmol and so on – each install their code into a conda environment of its own. If you want to run any of those codes on this machine, install conda first; we recommend Miniforge. If you only want the GUI, for instance to submit jobs to a server, you do not need conda at all. If you install a plug-in whose code needs conda and it is missing, the plug-in’s installer tells you, and you can add conda later and rerun it.

Note

The plug-ins find conda through $CONDA_EXE, the PATH or the usual installation directories (~/miniforge3, ~/miniconda3, …), so conda does not have to be initialized in your shell.

The SEAMM Manager

Install the manager itself as a uv tool, in a small environment of its own:

uv tool install seamm-manager

You can then install SEAMM either with the manager’s window, the Graphical Installation, or from the terminal, the Command Line Installation. Both give the same result:

~/SEAMM/                 the SEAMM root
~/SEAMM/venv/            the Python environment with SEAMM and all plug-ins
~/SEAMM/venv-webui/      the web interface's environment (if installed)
~/SEAMM/environments/    the lock file and a record of every change
~/SEAMM/Jobs/            the jobs and the database of jobs (the datastore)
~/SEAMM/*.ini            configuration for SEAMM and each code

The external codes live in conda environments named seamm-mopac, seamm-psi4, seamm-lammps, and so on.

Versions are chosen from a lock file that MolSSI publishes nightly: the versions of SEAMM, every plug-in and every dependency that were resolved and tested together. So two installations made on the same day are identical, and an update moves you from one tested set to the next.