def test_update_children(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("%s/recipedir" % testdir)
rp.ingredients['ing1'] = "I"
kdict = dict()
kdict['mast_program'] = 'vasp'
kdict['mast_xc'] = 'pw91'
kdict['mast_kpoints'] = [1, 2, 3, "G"]
rp.ingred_input_options['ing1'] = dict()
rp.ingred_input_options['ing1'][
'name'] = "%s/ing1" % rp.working_directory
rp.ingred_input_options['ing1']['program_keys'] = kdict
rp.ingred_input_options['ing1'][
'structure'] = pymatgen.io.vaspio.Poscar.from_file(
"files/perfect_structure").structure
rp.update_methods['ing1'] = dict()
rp.update_methods['ing1']['ing2a'] = [['give_structure']]
rp.update_methods['ing1']['ing2b'] = [[
'give_structure_and_restart_files'
]]
rp.update_children('ing1')
self.assertTrue(os.path.isfile("recipedir/ing2a/POSCAR"))
self.assertTrue(os.path.isfile("recipedir/ing2b/POSCAR"))
#CHGCAR softlink only sent to second child
self.assertFalse(os.path.exists("recipedir/ing2a/CHGCAR"))
self.assertTrue(os.path.exists("recipedir/ing2b/CHGCAR"))
def test_update_children(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("%s/recipedir" % testdir)
rp.ingredients['ing1'] = "I"
kdict=dict()
kdict['mast_program']='vasp'
kdict['mast_xc']='pw91'
kdict['mast_kpoints']=[1,2,3,"G"]
rp.ingred_input_options['ing1']=dict()
rp.ingred_input_options['ing1']['name']="%s/ing1" % rp.working_directory
rp.ingred_input_options['ing1']['program_keys']=kdict
rp.ingred_input_options['ing1']['structure']=pymatgen.io.vaspio.Poscar.from_file("files/perfect_structure").structure
rp.update_methods['ing1']=dict()
rp.update_methods['ing1']['ing2a']=[['give_structure']]
rp.update_methods['ing1']['ing2b']=[['give_structure_and_restart_files']]
rp.update_children('ing1')
self.assertTrue(os.path.isfile("recipedir/ing2a/POSCAR"))
self.assertTrue(os.path.isfile("recipedir/ing2b/POSCAR"))
#CHGCAR softlink only sent to second child
self.assertFalse(os.path.exists("recipedir/ing2a/CHGCAR"))
self.assertTrue(os.path.exists("recipedir/ing2b/CHGCAR"))
