def test_is_ready_to_run(self):
kdict=dict()
kdict['mast_neb_settings']=dict()
kdict['mast_neb_settings']['images']=3
myvcneb=VaspNEBChecker(name="notready1",program_keys=kdict)
self.assertFalse(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="notready2",program_keys=kdict)
self.assertFalse(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="notready3",program_keys=kdict)
self.assertFalse(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="notready4",program_keys=kdict)
self.assertFalse(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="notready5",program_keys=kdict)
self.assertFalse(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="notready6",program_keys=kdict)
self.assertFalse(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="ready", program_keys=kdict)
self.assertTrue(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="started", program_keys=kdict)
self.assertTrue(myvcneb.is_ready_to_run())
myvcneb=VaspNEBChecker(name="done", program_keys=kdict)
self.assertTrue(myvcneb.is_ready_to_run())
def test_set_up_program_input(self):
mystrs=list()
pos=dict()
for posstr in ['00','01','02','03','04']:
pos[posstr] = pymatgen.io.vaspio.Poscar.from_file("structures/POSCAR_%s" % posstr)
mystrs.append(pos[posstr].structure)
kdict=dict()
kdict['mast_kpoints']=[3,3,3,"G"]
kdict['mast_xc']="pw91"
kdict['mast_neb_settings']=dict()
kdict['mast_neb_settings']['images']=3
kdict['mast_neb_settings']['image_structures'] = mystrs
myvcneb=VaspNEBChecker(name="childdir",program_keys=kdict)
myvcneb.set_up_program_input()
submitscript = MASTFile()
submitscript.data="Submission script placeholder."
submitscript.to_file("childdir/submit.sh")
ozholder = MASTFile()
ozholder.data="OSZICAR placeholder."
submitscript.to_file("childdir/00/OSZICAR")
submitscript.to_file("childdir/04/OSZICAR")
self.assertTrue(myvcneb.is_ready_to_run())
