Setting up ichor_config.yaml
You will need to create a .yaml file containing ichor config variables in order to specify executable paths, any modules that need to be loaded on the cluster, and other parameters which are needed for ichor.
An example ichor_config.yaml is provided in the ichor’s GitHub repository and can also be downloaded below.
Note
The config file is likely to be updated as more functionality is added.
This following structure is currently implemented in the .yaml file:
csf3: # this is the name of machine which ichor is running on.
# ensure that the name of the machine is contained in hostname or platform.node (in Python)
hpc: # any parameters relating to queue system
parallel_environments:
smp.pe: [2, 32]
software: # any parameters relating to a program
gaussian: # an example program name
executable_path: "$g09root/g09/g09" # the absolute path to the executable on the cluster
modules: ["apps/binapps/gaussian/g09d01_em64t"] # a list of modules to be loaded. If not present, no modules are loaded