https://github.com/agoose77/pysrim-executor
Extensible executor backends for PySRIM
https://github.com/agoose77/pysrim-executor
docker linux macosx pysrim srim windows wine
Last synced: 4 days ago
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Extensible executor backends for PySRIM
- Host: GitHub
- URL: https://github.com/agoose77/pysrim-executor
- Owner: agoose77
- License: mit
- Created: 2021-03-02T12:44:23.000Z (about 4 years ago)
- Default Branch: main
- Last Pushed: 2022-11-04T13:43:26.000Z (over 2 years ago)
- Last Synced: 2025-04-22T19:08:35.793Z (4 days ago)
- Topics: docker, linux, macosx, pysrim, srim, windows, wine
- Language: Python
- Homepage:
- Size: 26.4 KB
- Stars: 1
- Watchers: 2
- Forks: 2
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# pysrim-executor
[![pypi-badge][]][pypi]
[pypi-badge]: https://img.shields.io/pypi/v/pysrim-executor
[pypi]: https://pypi.org/project/pysrim-executor
Extensible executor backends for pysrim.
## Getting Started
Let's define a simple model using the pysrim example:
```python3
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.
```python3
result = trim.run(srim_executable_directory)
```
pysrim-executor allows you to invert the relationship, and use multiple kinds of executors e.g. the `DockerExecutor`:
```python
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.
## Why?
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.