Getting Started#

Installation#

The FHI-aims step is installed with the SEAMM Manager, and is probably already part of your SEAMM installation. To add it, or bring it up to date:

seamm-manager install fhi-aims-step
seamm-manager update fhi-aims-step

or use the Manager’s window. FHI-aims itself is licensed software that you install yourself, so installing the step does not install FHI-aims. Instead it creates ~/SEAMM/fhi-aims.ini – or fhi-aims.ini in whichever SEAMM installation you are working on – which tells SEAMM where FHI-aims is and how to run it. An existing file is never changed.

Configuring FHI-aims#

The FHI-aims step requires that FHI-aims be installed on your system. Since FHI-aims is licensed software, the SEAMM installer cannot install it for you. You will need to obtain it from the FHI-aims website and install it, following the documentation there. The FHI-aims step finds where FHI-aims is installed by looking in the file ~/SEAMM/fhi-aims.ini, which installing the step creates from the example below. (If it is missing, the first run of the FHI-aims step creates it.) Edit it to point to the correct location of FHI-aims on your system.

# Configuration options for how to run FHI-aims

[local]
# The type of local installation to use. Options are:
#     conda: Use a conda environment
#   modules: Use the modules system
#     local: Use a local installation
#    docker: Use a Docker container
# By default SEAMM installs FHI-aims using conda.

installation = local

# The command line to use, which should start with the executable followed by any options.
# Variables in braces {} will be expanded. For example:
#
#   code = mpiexec -np {NTASKS} lmp_mpi
#
# would expand {NTASKS} to the number of tasks and run the command.
# For a 'local' installation, the command line should include the full path to the
# executable or it should be in the path.

code = ulimit -s unlimited && {mpiexec} -np {NTASKS} {fhi-aims} > aims.out

# On a mac, need the next line instead of the above
# code = ulimit -s hard && OMP_NUM_THREADS=1 && {mpiexec} -np {NTASKS} {fhi-aims} > aims.out

# The path and name of executable for FHI-aims and the MPI launcher. You'll need to
# change these and may need to specify the path to the executables.

fhi-aims = aims.241018.scalapack.mpi.x
mpiexec = mpirun

# The path to the basis sets for aims. Adjust as needed.
basis-path = ~/FHIaims/species_defaults

As long as MPI and FHI-aims are in your path, you should only need to change the exact name of the executable and the path to the basis sets. If they are not in your path, you can put full paths in the fhi-aims and mpiexec lines.

Running Calculations#

The FHI-aims step is designed to be used in a workflow, so you will need to create a workflow to run calculations. The tutorials will walk you through the process of creating a workflow and running various types of calculations.

That should be enough to get started. For more detail about the functionality in this plug-in, see the User Guide.

Note

You can find other flowcharts for FHI-aims at Zenodo. From SEAMM select Open... from the File menu, ask to open a flowchart from Zenodo and select for flowcharts containing the string FHI-aims:

Searching Zenodo for FHI-aims flowcharts

Searching Zenodo for FHI-aims flowcharts#