inputgeneratortest.py

"""
/******************************************************************************
  This source file is part of the Avogadro project.

  This source code is released under the New BSD License, (the "License").
******************************************************************************/
"""

import argparse
import json
import sys

# Some globals:
debug = False


def getOptions():
    userOptions = {}

    userOptions['Test StringList'] = {}
    userOptions['Test StringList']['type'] = 'stringList'
    userOptions['Test StringList']['default'] = 0
    userOptions['Test StringList']['values'] = \
        ['Option 1', 'Option 2', 'Option 3']

    userOptions['Test String'] = {}
    userOptions['Test String']['type'] = 'string'
    userOptions['Test String']['default'] = 'default value'

    userOptions['Test Integer'] = {}
    userOptions['Test Integer']['type'] = 'integer'
    userOptions['Test Integer']['default'] = 5
    userOptions['Test Integer']['minimium'] = 0
    userOptions['Test Integer']['maximum'] = 10
    userOptions['Test Integer']['prefix'] = 'Throw '
    userOptions['Test Integer']['suffix'] = ' warnings'

    userOptions['Test Boolean'] = {}
    userOptions['Test Boolean']['type'] = 'boolean'
    userOptions['Test Boolean']['default'] = False

    userOptions['Test FilePath'] = {}
    userOptions['Test FilePath']['type'] = 'filePath'
    userOptions['Test FilePath']['default'] = ''

    # special parameters -- these should be moved to the top of the widget
    userOptions['Title'] = {}
    userOptions['Title']['type'] = 'string'
    userOptions['Title']['default'] = ''

    userOptions['Filename Base'] = {}
    userOptions['Filename Base']['type'] = 'string'
    userOptions['Filename Base']['default'] = 'job'

    userOptions['Processor Cores'] = {}
    userOptions['Processor Cores']['type'] = 'integer'
    userOptions['Processor Cores']['default'] = 4

    userOptions['Calculation Type'] = {}
    userOptions['Calculation Type']['type'] = "stringList"
    userOptions['Calculation Type']['default'] = 1
    userOptions['Calculation Type']['values'] = \
        ['Single Point',  'Equilibrium Geometry', 'Frequencies']

    userOptions['Theory'] = {}
    userOptions['Theory']['type'] = "stringList"
    userOptions['Theory']['default'] = 1
    userOptions['Theory']['values'] = ['RHF', 'B3LYP', 'MP2', 'CCSD']

    userOptions['Basis'] = {}
    userOptions['Basis']['type'] = "stringList"
    userOptions['Basis']['default'] = 2
    userOptions['Basis']['values'] = \
        ['STO-3G', '3-21 G', '6-31 G(d)', '6-31 G(d,p)', '6-31+ G(d)',
         '6-311 G(d)', 'cc-pVDZ', 'cc-pVTZ', 'LANL2DZ']

    userOptions['Multiplicity'] = {}
    userOptions['Multiplicity']['type'] = "integer"
    userOptions['Multiplicity']['default'] = 1
    userOptions['Multiplicity']['minimum'] = 1
    userOptions['Multiplicity']['maximum'] = 5

    userOptions['Charge'] = {}
    userOptions['Charge']['type'] = "integer"
    userOptions['Charge']['default'] = 0
    userOptions['Charge']['minimum'] = -9
    userOptions['Charge']['maximum'] = 9

    opts = {}
    opts['userOptions'] = userOptions

    return opts


def generateInputFile(opts):
    output = ''
    for key in opts:
        output += f'{key}: {opts[key]}\n'

    output += '\n\nCurrent molecule:\n$$coords:SZx1y1z0N$$\n'

    return output


def generateInput():
    # Read options from stdin
    stdinStr = sys.stdin.read()

    # Parse the JSON strings
    opts = json.loads(stdinStr)

    # Generate the input file
    inp = generateInputFile(opts['options'])

    # Basename for input files:
    baseName = opts['options']['Filename Base']

    # Test for warnings:
    numWarnings = opts['options']['Test Integer']

    # Test filePath:
    filePath = opts['options']['Test FilePath']

    # Prepare the result
    result = {}
    # Input file text -- will appear in the same order in the GUI as they are
    # listed in the array:
    files = []
    files.append({'filename': '%s.opts' % baseName,
                  'contents': inp})
    files.append({'filename': '%s.testFilePath' % baseName,
                  'filePath': filePath})

    if debug:
        files.append({'filename': 'debug_info', 'contents': stdinStr})

    result['files'] = files

    # Specify the main input file. This will be used by MoleQueue to determine
    # the value of the $$inputFileName$$ and $$inputFileBaseName$$ keywords.
    result['mainFile'] = '%s.opts' % baseName

    result['warnings'] = []
    for i in range(numWarnings):
        result['warnings'].append('Warning number %d...' % (i + 1))

    return result

if __name__ == "__main__":
    parser = argparse.ArgumentParser('Generate a NWChem input file.')
    parser.add_argument('--debug', action='store_true')
    parser.add_argument('--print-options', action='store_true')
    parser.add_argument('--generate-input', action='store_true')
    parser.add_argument('--display-name', action='store_true')
    parser.add_argument('--lang', nargs='?', default='en')
    args = vars(parser.parse_args())

    debug = args['debug']

    if args['display_name']:
        print("Input Generator Test")
    if args['print_options']:
        print(json.dumps(getOptions()))
    elif args['generate_input']:
        print(json.dumps(generateInput()))