def test___repr__(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("recipedir/ing1/metadata.txt")
metad = MASTFile("files/metadata_single")
metad.data.append("defect_label = labela\n")
metad.to_file("recipedir/ing2a/metadata.txt")
metad = MASTFile("files/metadata_single")
metad.data.append("defect_label = labelb\n")
metad.to_file("recipedir/ing2b/metadata.txt")
metad = MASTFile("files/metadata_single")
metad.to_file("recipedir/ing3/metadata.txt")
rp = RecipePlan("recipedir")
rp.ingredients['ing1'] = "I"
rp.ingredients['ing2a'] = "I"
rp.ingredients['ing2b'] = "I"
rp.ingredients['ing3'] = "I"
kdict = dict()
kdict['mast_program'] = 'vasp'
kdict['mast_xc'] = 'pw91'
kdict['mast_kpoints'] = [1, 2, 3, "G"]
my_struc = pymatgen.io.vaspio.Poscar.from_file(
"files/perfect_structure").structure
rp.ingred_input_options['ing1'] = dict()
rp.ingred_input_options['ing1']['name'] = "recipedir/ing1"
rp.ingred_input_options['ing1']['program_keys'] = kdict
rp.ingred_input_options['ing1']['structure'] = my_struc
rp.complete_methods['ing1'] = [['complete_singlerun']]
rp.run_methods['ing1'] = [['run_singlerun']]
rp.ready_methods['ing1'] = [['ready_singlerun']]
rp.write_methods['ing1'] = [['write_singlerun']]
rp.update_methods['ing1'] = dict()
rp.update_methods['ing1']['ing2a'] = [['give_structure']]
rp.update_methods['ing1']['ing2b'] = [['give_structure']]
rp.ingred_input_options['ing2a'] = dict()
rp.ingred_input_options['ing2a']['name'] = "recipedir/ing2a"
rp.ingred_input_options['ing2a']['program_keys'] = kdict
rp.ingred_input_options['ing2a']['structure'] = my_struc
rp.complete_methods['ing2a'] = [['complete_singlerun']]
rp.ready_methods['ing2a'] = [['ready_structure']]
rp.run_methods['ing2a'] = [['run_singlerun']]
rp.write_methods['ing2a'] = [['write_singlerun']]
rp.update_methods['ing2a'] = dict()
rp.update_methods['ing2a']['ing3'] = [[
'give_structure_and_restart_files'
]]
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'] = my_struc
rp.complete_methods['ing2b'] = [['complete_singlerun']]
rp.ready_methods['ing2b'] = [['ready_structure']]
rp.run_methods['ing2b'] = [['run_singlerun']]
rp.write_methods['ing2b'] = [['write_singlerun']]
rp.update_methods['ing2b'] = dict()
rp.update_methods['ing2b']['ing3'] = [[
'give_structure_and_restart_files'
]]
rp.ingred_input_options['ing3'] = dict()
rp.ingred_input_options['ing3']['name'] = "recipedir/ing3"
rp.ingred_input_options['ing3']['program_keys'] = kdict
rp.ingred_input_options['ing3']['structure'] = my_struc
rp.complete_methods['ing3'] = [['complete_singlerun']]
rp.ready_methods['ing3'] = [['ready_structure']]
rp.run_methods['ing3'] = [['run_singlerun']]
rp.write_methods['ing3'] = [['write_singlerun']]
rp.update_methods['ing3'] = dict()
rp.parents_to_check['ing3'] = ['ing2a', 'ing2b']
rp.parents_to_check['ing2a'] = ['ing1']
rp.parents_to_check['ing2b'] = []
rp.parents_to_check['ing1'] = []
mylines = rp.__repr__()
printed = MASTFile()
printed.data = mylines
printed.to_file("recipedir/printed.txt")
compare_print = MASTFile("files/printout.txt")
printedread = MASTFile("recipedir/printed.txt")
self.assertEqual(printedread.data, compare_print.data)
def test___repr__(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("recipedir/ing1/metadata.txt")
metad = MASTFile("files/metadata_single")
metad.data.append("defect_label = labela\n")
metad.to_file("recipedir/ing2a/metadata.txt")
metad = MASTFile("files/metadata_single")
metad.data.append("defect_label = labelb\n")
metad.to_file("recipedir/ing2b/metadata.txt")
metad = MASTFile("files/metadata_single")
metad.to_file("recipedir/ing3/metadata.txt")
rp = RecipePlan("recipedir")
rp.ingredients['ing1'] = "I"
rp.ingredients['ing2a'] = "I"
rp.ingredients['ing2b'] = "I"
rp.ingredients['ing3'] = "I"
kdict=dict()
kdict['mast_program']='vasp'
kdict['mast_xc']='pw91'
kdict['mast_kpoints']=[1,2,3,"G"]
my_struc = pymatgen.io.vaspio.Poscar.from_file("files/perfect_structure").structure
rp.ingred_input_options['ing1']=dict()
rp.ingred_input_options['ing1']['name']="recipedir/ing1"
rp.ingred_input_options['ing1']['program_keys']=kdict
rp.ingred_input_options['ing1']['structure']=my_struc
rp.complete_methods['ing1']=[['complete_singlerun']]
rp.run_methods['ing1']=[['run_singlerun']]
rp.ready_methods['ing1']=[['ready_singlerun']]
rp.write_methods['ing1']=[['write_singlerun']]
rp.update_methods['ing1']=dict()
rp.update_methods['ing1']['ing2a']=[['give_structure']]
rp.update_methods['ing1']['ing2b']=[['give_structure']]
rp.ingred_input_options['ing2a']=dict()
rp.ingred_input_options['ing2a']['name']="recipedir/ing2a"
rp.ingred_input_options['ing2a']['program_keys']=kdict
rp.ingred_input_options['ing2a']['structure']=my_struc
rp.complete_methods['ing2a']=[['complete_singlerun']]
rp.ready_methods['ing2a']=[['ready_structure']]
rp.run_methods['ing2a']=[['run_singlerun']]
rp.write_methods['ing2a']=[['write_singlerun']]
rp.update_methods['ing2a']=dict()
rp.update_methods['ing2a']['ing3']=[['give_structure_and_restart_files']]
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']=my_struc
rp.complete_methods['ing2b']=[['complete_singlerun']]
rp.ready_methods['ing2b']=[['ready_structure']]
rp.run_methods['ing2b']=[['run_singlerun']]
rp.write_methods['ing2b']=[['write_singlerun']]
rp.update_methods['ing2b']=dict()
rp.update_methods['ing2b']['ing3']=[['give_structure_and_restart_files']]
rp.ingred_input_options['ing3']=dict()
rp.ingred_input_options['ing3']['name']="recipedir/ing3"
rp.ingred_input_options['ing3']['program_keys']=kdict
rp.ingred_input_options['ing3']['structure']=my_struc
rp.complete_methods['ing3']=[['complete_singlerun']]
rp.ready_methods['ing3']=[['ready_structure']]
rp.run_methods['ing3']=[['run_singlerun']]
rp.write_methods['ing3']=[['write_singlerun']]
rp.update_methods['ing3']=dict()
rp.parents_to_check['ing3']=['ing2a','ing2b']
rp.parents_to_check['ing2a']=['ing1']
rp.parents_to_check['ing2b']=[]
rp.parents_to_check['ing1']=[]
mylines=rp.__repr__()
printed =MASTFile()
printed.data = mylines
printed.to_file("recipedir/printed.txt")
compare_print=MASTFile("files/printout.txt")
printedread = MASTFile("recipedir/printed.txt")
self.assertEqual(printedread.data, compare_print.data)
