Features

• One environment, all from PyPI. SEAMM and every plug-in are installed into a Python virtual environment under the SEAMM root (~/SEAMM/venv) with uv, constrained to a published lock file, so every installation gets the same known-good set of versions and installs in seconds.

• The interpreter comes with it. uv installs Python (with Tk for the graphical editor); no conda, no system Python needed for SEAMM itself.

• Conda only for the codes. External programs (MOPAC, Psi4, DFTB+, LAMMPS, …) are installed by their plug-ins into their own conda environments, exactly as before; conda is only needed if you install one of those plug-ins.

• Services (the JobServer and the web interface), desktop apps, and the datastore are set up and kept current by the same tool.

Getting started

curl -LsSf https://astral.sh/uv/install.sh | sh    # once, if you do not have uv
uv tool install seamm-manager
seamm-manager install --all

That creates ~/SEAMM, the environment inside it, and installs SEAMM with all the MolSSI plug-ins. seamm-manager update --all keeps everything current; without any arguments seamm-manager opens a graphical installer.

Coming from seamm-installer

seamm-manager replaces seamm-installer, which managed a conda environment. Existing conda-based installations keep working but no longer receive updates. To move: run the three lines above, then seamm-manager services create and seamm-manager apps create to point the JobServer, web interface and desktop apps at the new environment. Your jobs, configuration files and the codes’ own conda environments are untouched. Remove the old conda environment when you are happy.

Acknowledgements

This package is based on seamm-installer, and was developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under awards OAC-1547580 and CHE-2136142.