def test_run_staged_ingredients(self):
topmetad = MASTFile("files/top_metadata_single")
topmetad.data.append("origin_dir = %s/files\n" % testdir) #give origin directory
topmetad.to_file("recipedir/metadata.txt")
#metad = MASTFile("files/metadata_single")
#metad.to_file("%s/metadata.txt" % ingdir)
rp = RecipePlan("recipedir")
rp.ingredients['ing1']="C"
rp.ingredients['ing2a'] = "W"
rp.ingredients['ing2b'] = "S"
rp.ingredients['ing3'] = "W"
kdict=dict()
kdict['mast_program']='vasp'
kdict['mast_xc']='pw91'
kdict['mast_kpoints']=[1,2,3,"G"]
rp.ingred_input_options['ing2b']=dict()
rp.ingred_input_options['ing2b']['name']="recipedir/ing2b"
rp.ingred_input_options['ing2b']['program_keys']=kdict
rp.ingred_input_options['ing2b']['structure']=pymatgen.io.vaspio.Poscar.from_file("files/perfect_structure").structure
rp.write_methods['ing2b']=[['write_singlerun']]
rp.write_ingredient('ing2b')
rp.ready_methods['ing2b']=[['ready_singlerun']]
rp.run_methods['ing2b']=[['run_singlerun']]
rp.complete_methods['ing2b']=[['complete_singlerun']]
rp.run_staged_ingredients()
mysubmit = MASTFile("test_control/submitlist")
self.assertEquals(mysubmit.data[0],"recipedir/ing2b\n")
self.assertEquals(rp.ingredients,{'ing1':'C','ing2a':'W','ing2b':'P','ing3':'W'})
def test_run_staged_ingredients(self):
topmetad = MASTFile("files/top_metadata_single")
topmetad.data.append("origin_dir = %s/files\n" %
testdir) #give origin directory
topmetad.to_file("recipedir/metadata.txt")
#metad = MASTFile("files/metadata_single")
#metad.to_file("%s/metadata.txt" % ingdir)
rp = RecipePlan("recipedir")
rp.ingredients['ing1'] = "C"
rp.ingredients['ing2a'] = "W"
rp.ingredients['ing2b'] = "S"
rp.ingredients['ing3'] = "W"
kdict = dict()
kdict['mast_program'] = 'vasp'
kdict['mast_xc'] = 'pw91'
kdict['mast_kpoints'] = [1, 2, 3, "G"]
rp.ingred_input_options['ing2b'] = dict()
rp.ingred_input_options['ing2b']['name'] = "recipedir/ing2b"
rp.ingred_input_options['ing2b']['program_keys'] = kdict
rp.ingred_input_options['ing2b'][
'structure'] = pymatgen.io.vaspio.Poscar.from_file(
"files/perfect_structure").structure
rp.write_methods['ing2b'] = [['write_singlerun']]
rp.write_ingredient('ing2b')
rp.ready_methods['ing2b'] = [['ready_singlerun']]
rp.run_methods['ing2b'] = [['run_singlerun']]
rp.complete_methods['ing2b'] = [['complete_singlerun']]
rp.run_staged_ingredients()
mysubmit = MASTFile("test_control/submitlist")
self.assertEquals(mysubmit.data[0], "recipedir/ing2b\n")
self.assertEquals(rp.ingredients, {
'ing1': 'C',
'ing2a': 'W',
'ing2b': 'P',
'ing3': 'W'
})
