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())