def test_process(premod_code): # noqa: F811 """Test running a calculation note this does not test that the expected outputs are created of output parsing""" from aiida.plugins import DataFactory, CalculationFactory from aiida.engine import run # Set input parameters parameters = AttributeDict() parameters.MODE_SIM = 'PPT' parameters.MODE_ENTITY = 'SD' parameters.MODE_SD = 'EULERIAN' parameters.FILE_OUT_PPT = 'PreModRun.out' parameters.OUTPUT_TIMES = [1800.00, 3600.00, 14400.00, 61200.00, 277200.00] parameters.MODE_IO = 'TXT' parameters.FILE_SOLVER = 'solver.txt' parameters.FILE_ALLOY = 'alloy.txt' parameters.FILE_PROCESS = 'temperature.txt' parameters.FILE_PHASES = 'libphases.txt' parameters.FILE_PPTLIB = 'models.txt' parameters.FILE_PPTSIM = 'libmodel.txt' #paramters.ALPHA_PHASE=1 # Fetch the single file AiiDA data structure SinglefileData = DataFactory('singlefile') alloy = SinglefileData( file=os.path.join(tests.TEST_DIR, 'input_files', 'alloy.txt')) solver = SinglefileData( file=os.path.join(tests.TEST_DIR, 'input_files', 'solver.txt')) temperature = SinglefileData( file=os.path.join(tests.TEST_DIR, 'input_files', 'temperature.txt')) models = SinglefileData( file=os.path.join(tests.TEST_DIR, 'input_files', 'models.txt')) libphases = SinglefileData( file=os.path.join(tests.TEST_DIR, 'input_files', 'libphases.txt')) libmodel = SinglefileData( file=os.path.join(tests.TEST_DIR, 'input_files', 'libmodel.txt')) # set up calculation inputs = { 'code': premod_code, 'parameters': DataFactory('dict')(dict=parameters), 'alloy': alloy, 'solver': solver, 'temperature': temperature, 'models': models, 'libphases': libphases, 'libmodel': libmodel, 'metadata': { 'description': "Test job submission with the aiida_premod plugin", 'label': 'A calculation test', }, } result = run(CalculationFactory('premod'), **inputs) # Add more sensible tests assert 'retrieved' in result assert 'log' in result assert 'micro' in result assert 'summary' in result assert 'Phase' in result['summary'].value assert 'info' in result['log'].value
code = Code.get_from_string(code_string) # Set input parameters parameters = AttributeDict() parameters.MODE_SIM = 'PPT' parameters.MODE_ENTITY = 'SD' parameters.MODE_SD = 'EULERIAN' parameters.FILE_OUT_PPT = 'PreModRun.out' parameters.OUTPUT_TIMES = [1800.00, 3600.00, 14400.00, 61200.00, 277200.00] parameters.MODE_IO = 'TXT' parameters.FILE_SOLVER = 'solver.txt' parameters.FILE_ALLOY = 'alloy.txt' parameters.FILE_PROCESS = 'temperature.txt' parameters.FILE_PHASES = 'libphases.txt' parameters.FILE_PPTLIB = 'models.txt' parameters.FILE_PPTSIM = 'libmodel.txt' #paramters.ALPHA_PHASE=1 # Fetch the single file AiiDA data structure SinglefileData = DataFactory('singlefile') alloy = SinglefileData(file=os.path.join(TEST_DIR, 'input_files', 'alloy.txt')) solver = SinglefileData( file=os.path.join(TEST_DIR, 'input_files', 'solver.txt')) temperature = SinglefileData( file=os.path.join(TEST_DIR, 'input_files', 'temperature.txt')) models = SinglefileData( file=os.path.join(TEST_DIR, 'input_files', 'models.txt')) libphases = SinglefileData( file=os.path.join(TEST_DIR, 'input_files', 'libphases.txt')) libmodel = SinglefileData(