Graphical Installation

Note

A video of installing SEAMM is available in the SEAMM YouTube channel. Please note that this video is slightly out of date and there might be small differences between what you read here and watch there.

SEAMM should be installed in the seamm conda environment. Open a terminal and run the following commands:

conda create -n seamm -c conda-forge seamm seamm-installer python=3.9

Once the environment is in place, you can activate it as prompted:

conda activate seamm

You can choose a different name for your SEAMM environment by replacing the <name> argument in the -n <name> option with your preferred title.

Now run the SEAMM Installer to install both the SEAMM environment and the available plug-ins:

seamm-installer

You will see a window like this:

The initial Installer window

The initial window of the Installer

Click on the second tab Components. The Installer needs to examine the installation and sometimes – like this first time you use it – needs to search the Internet to find the plug-ins for SEAMM. This can take a few minutes, so be patient! A small dialog will come up in front of the Installer to let you know about progress. When the Installer has examined everthing it will fill out the window, like this:

The initial Components tab.

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 Black indicates that the item is not installed, and red indicates items that are installed but out-of-date. The first time that you run the Installer most of the core packages will be installed and up-to-date because you just installed them as you created the Conda environment.

You can select the plug-ins that you want, or select everything using the Select all button. Once you are happy with your selection, click the Install selected button. Don’t worry if you have selected some of the packages that are already installed: they will be ignored. Depending on your internet connection, computer, and the plug-ins selected, the installation can take up to 10 or 20 minutes. This is because many of the plug-ins also install additional software such as LAMMPS, Psi4, Packmol, and DFTB+, and some of these packages are quite large and take time to install.

When the installation is done, the window will update with the current status. If you wish you can select more packages to install and repeat the process.

Note

If you plan to only use the GUI on this machine, and submit jobs to other machines, you can select the GUI only checkbox. This will install only the components for the GUI of SEAMM. Neither the Dashboard or JobServer will be installed, nor will any of the background software, like LAMMPS, be installed. This is both faster and keeps the installation smaller.

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

The initial Shortcuts tab.

The initial Shortcuts tab.

Select the applications that you want, and click Create selected apps to create the shortcuts. On a Mac, the shortcuts will be in ~/Applications, i.e. the Applications folder under your home directory, not the main /Applications folder. On Linux, they will be in ~/.local/share/Applications. You can usually drag the shortcuts to the desktop, dock, launcher or similar place for easy access; however, the details depend on the your OS and desktop so check the documentation if need be.

Finally, go to the last tab, Services, to install the Dashboard and JobServer as services so that they are always available. This tab looks like this:

The initial Services tab.

The initial Services tab.

If you want to run jobs locally, select both the Dashboard and JobServer and click on Create selected services. This will install the services and start them. Note the other two buttons, which let you stop and start the services if you need.