How to manually create a discipline interfacing an external executable?

Presentation of the problem

Let's consider a binary software computing the float output \(c = a^2 + b^2\) from two float inputs : 'a' and 'b'.

The inputs are read in the inputs.txt file which looks like: a=1 b=2 and the output is written to: outputs.txt which looks like c=5.

Then, the executable can be run using the shell command ./run.ksh:

#!/bin/bash
set -i

echo "Parsed inputs.txt file"
source "inputs.txt"
echo "a="$a
echo "b="$b

echo "executing simulation..."
c=$(perl -e "print $a*$a+$b*$b")

echo "Done."
echo "Computed output : c = a**2+b**2 = "$c
echo "c="$c>"outputs.txt"

echo "Wrote output file 'outputs.txt'"

Let's make a discipline out of this from an initial 'inputs.txt'.

Implementation of the discipline

The construction of an Discipline consists in three steps:

1. Instantiate the Discipline using the super constructor,

2. Initialize the grammars using the BaseGrammar.update_from_names() method,

3. Set the default inputs from the initial inputs.txt.

The Discipline._run method consists in three steps:

1. Write the inputs.txt file,

2. Run the executable using the os.system() command (https://docs.python.org/3/library/os.html#os.system),

3. Return the outputs.

Now you can implement the discipline in the following way:

import os
from gemseo.core.discipline import Discipline

class ShellExecutableDiscipline(Discipline):

    def __init__(self):
        super().__init__()
        # Initialize the grammars
        self.input_grammar.update_from_names(['a','b'])
        self.output_grammar.update_from_names(['c'])
        # Initialize the default inputs
        self.default_input_data=parse_file("inputs.txt")

    def _run(self, input_data):
        # Write inputs.txt file
        write_file(input_data, 'inputs.txt')

        # Run the executable from the inputs
        os.system('./run.ksh')

        # Parse and return the outputs.txt file
        return parse_file('outputs.txt')

where parse_file() and write_file() functions are defined by:

from numpy import array

def parse_file(file_path):
    data={}
    with open(file_path) as inf:
        for line in inf.readlines():
            if len(line)==0:
                continue
            name,value=line.replace("\n","").split("=")
            data[name]=array([float(value)])

    return data

def write_file(data, file_path):
    with open(file_path, "w") as outf:
        for name,value in data.iteritems():
            outf.write(name+"="+str(value[0])+"\n")

Execution of the discipline

Now we can run it with default input values:

shell_disc = ShellExecutableDiscipline()
print(shell_disc.execute())

which results in:

Inputs =  {'a': array([ 1.]), 'b': array([ 2.])}
Running executable
Outputs =  {'c': array([ 5.])}
{'a': array([ 1.]), 'c': array([ 5.]), 'b': array([ 2.])}

or run it with new input values:

print(shell_disc.execute({'a': array([2.]), 'b': array([3.])}))

which results in:

Inputs =  {'a': array([ 2.]), 'b': array([ 3.])}
Running executable
Outputs =  {'c': array([ 13.])}
{'a': array([ 2.]), 'c': array([ 13.]), 'b': array([ 3.])}