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
from aiida import load_profile
load_profile()
from aiida_premod.tests import TEST_DIR # pylint: disable=wrong-import-position
# get code
code_string = 'premod@localhost'
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'))