Avogadro Script Command Tester

test-avoscript.py

#!/usr/bin/env python

import sys
import json
import subprocess

# example molecule for testing
water = {
"chemicalJson": 1,
"atoms": {
    "coords": {
        "3d": [0.617532, -0.027246, 0.481009, 
               0.156663, 0.031752, -0.362419, 
               -0.774185, -0.004516, -0.11859],
    },
    "elements": {"number": [1, 8, 1]}
},
"bonds": {"connections": {"index": [1, 2, 1, 0]},
        "order": [1, 1]},
}

if __name__ == "__main__":
    # get the name of a python script to test
    script = sys.argv[1]

    # check the name of the script
    name_output = subprocess.check_output([sys.executable, script, "--display-name"])

    print("Name: %s" % name_output)

    # check that it outputs a menu
    menu_output = subprocess.check_output([sys.executable, script, "--menu-path"])

    print("Menu: %s" % menu_output)

    # run the script to get the options
    option_output = subprocess.check_output([sys.executable, script, "--print-options"])

    # options = a json document
    options = json.loads(option_output)

    test = {}
    if "userOptions" in options:
        # add the keys from userOptions
        for key in options["userOptions"]:
            test[key] = options["userOptions"][key]["default"]
    print(len(test))

    test["cjson"] = water

    # run the script to get the results
    input_bytes = json.dumps(test).encode("utf-8")
    result_output = subprocess.check_output([sys.executable, script, "--run-command"], input=input_bytes)
    print(result_output)