Graphical Installation

The SEAMM Manager has a window for installing SEAMM, creating shortcuts and managing the background services. Once you have installed uv and the manager (Installing SEAMM with the Manager), the steps are:

1. Open a terminal and start the manager with no arguments:

   seamm-manager
   

   You will see a window like this:

   

   The initial window of the SEAMM Manager

   Note

   The screenshots on this page were taken with the SEAMM Installer, which the SEAMM Manager replaces. The window is the same apart from its title.

2. Click on the second tab Components. The manager fetches the list of SEAMM packages and plug-ins and examines the installation, which can take a little while. A small dialog in front of the window shows the progress. When it is done the window looks like this:

   

   The initial Components tab.

   The lines in green show components or plug-ins that are installed and up-to-date. Black indicates that the item is not installed, and red indicates items that are installed but out-of-date.

   Select the plug-ins that you want, or select everything using the Select all button, then click Install selected. The first time, the manager creates the Python environment in ~/SEAMM/venv, downloading Python if needed, and installs SEAMM and the plug-ins into it; this takes a minute or so. Plug-ins for external codes such as LAMMPS, Psi4, Packmol and DFTB+ then install their codes with conda, which can take 10 or 20 minutes depending on your internet connection and the codes selected. If conda is not installed, those plug-ins report it and are installed without their code; see Installing SEAMM with the Manager.

   When the installation is done, the window updates with the current status. You can select more packages and repeat the process at any time.

   Note

   If you plan to only use the GUI on this machine, and submit jobs to other machines, select the GUI only checkbox. This installs only what the SEAMM GUI needs, and none of the codes such as LAMMPS. It is faster, keeps the installation small, and does not need conda.

3. Once you are happy with the installation, go to the next tab, Shortcuts, to create shortcuts for starting SEAMM and the SEAMM Manager. It looks like this:

   

   The initial Shortcuts tab.

   Select the applications that you want, and click Create selected apps. On a Mac the shortcuts, SEAMM.app and SEAMM-Manager.app, are in ~/Applications, i.e. the Applications folder under your home directory, not the main /Applications folder. On Linux, they are in ~/.local/share/applications. You can usually drag the shortcuts to the desktop, dock, launcher or similar place for easy access; the details depend on your OS and desktop.

4. If you want to run jobs on this machine, go to the last tab, Services, and create the JobServer service so that it is always running, even when you are logged out:

   

   The initial Services tab.

   Select the JobServer and click Create selected services. The buttons beside it let you stop and start the services later if you need to.

5. The web interface, where you follow jobs and look at their results, has its own environment and is set up from the terminal. For a personal machine, where only you use it, run:

   seamm-manager install seamm-webui
   seamm-manager services create webui --webui-host 127.0.0.1
   

   and open http://localhost:55055 in your browser. For a server that other people or machines reach, leave out --webui-host 127.0.0.1; the web interface then listens on the network, uses HTTPS and asks each user to log in. See Command Line Installation for details.

Congratulations! SEAMM is fully installed and ready to go. The Tutorials is a good place to start.

Keeping SEAMM up to date

Run the SEAMM Manager every few weeks. On the Components tab, packages with updates are shown in red; select them and click Update selected. From the terminal, seamm-manager update --all does the same for everything; see Command Line Installation.