Extensible executor backends for pysrim.
Let's define a simple model using the pysrim example:
from srim import Ion, Layer, Target, TRIM
# Construct a 3MeV Nickel ion
ion = Ion('Ni', energy=3.0e6)
# Construct a layer of nick 20um thick with a displacement energy of 30 eV
layer = Layer({
'Ni': {
'stoich': 1.0,
'E_d': 30.0,
'lattice': 0.0,
'surface': 3.0
}}, density=8.9, width=20000.0)
# Construct a target of a single layer of Nickel
target = Target([layer])
# Initialize a TRIM calculation with given target and ion for 25 ions, quick calculation
trim = TRIM(target, ion, number_ions=25, calculation=1)Normally, we would execute this with the .run method.
result = trim.run(srim_executable_directory)pysrim-executor allows you to invert the relationship, and use multiple kinds of executors e.g. the DockerExecutor:
from srim.executor import DockerExecutor
executor = DockerExecutor()
result = executor.run(trim)Out of the box, the DockerExecutor uses the costrouc/srim Docker image, and writes the input and output files to a temporary directory.
There are a number of different ways that SRIM can be invoked to run simulations. Unix-like OS users have the option of using wine with or without xvfb.
Windows users can directly call the binaries. Docker users can choose to defer to a pre-built SRIM container.
By abstracting the executor from the SRIM input file generation, executors can easily be swapped in and out, or extended as necessary.