SEAMM Manager

Installs, updates and configures SEAMM (the Simulation Environment for Atomistic and Molecular Simulations) in a uv-managed Python environment.

• Free software: GNU Lesser General Public License v3+

• Documentation: https://molssi-seamm.github.io/seamm_manager/index.html

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

History

2026.9.26.1 – Bugfixes from the first real migration

• Conda could not be found by a manager or plug-in installer launched from the Dock or as a service, whose PATH is minimal, so the GUI showed a traceback in each plug-in’s description. Conda is now found through $CONDA_EXE, the PATH, or the usual installation directories, and its directory is passed on to sub-processes. With no conda environment active the base installation is taken from root_prefix rather than the (empty) active prefix.

• The services and datastore commands used the raw --root option, which is empty when the default root applies; the post-install step crashed. They now use the resolved root.

• A plug-in installer writing a fresh <code>.ini crashed serializing an empty configuration.

• The manager’s desktop app is SEAMM-Manager, running seamm-manager.

• install runs the per-package steps (datastore update, the plug-ins’ own installers) for the packages it installed or updated; --rerun-installers runs them for every requested package, which recovers an interrupted install.

2026.9.26 – First release of seamm-manager

• seamm-manager replaces seamm-installer. It manages a SEAMM installation in a uv-managed Python virtual environment under the SEAMM root (~/SEAMM/venv): every package comes from PyPI, resolved against the published lock file, so an installation is reproducible and takes seconds rather than minutes. Conda is used only for the external codes’ own environments (MOPAC, Psi4, LAMMPS, …).

• seamm-manager install --all creates the environment (Python 3.12 via uv) and installs SEAMM with all the MolSSI plug-ins in one constrained step; update keeps the manager and the packages current; a new environment command shows, creates, recreates or removes the environment. Services, desktop apps and the datastore migration use the environment’s own executables.

• seamm-installer stays available for existing conda-based installations, which keep working but no longer receive updates; see the migration guide in the installation documentation. A seamm_installer compatibility module keeps the plug-ins’ own installers working inside the new environment.