def main(): init_logging() # init computation prms = Parameters() Run(run_name=config['Name'], tset_path=config['TraininSetPath']).index = 'DENS-0000' trset = TrainingSet(config['TraininSetPath'], config['TraininSetName']) # MolSet.p_call_mol_energy('full') # print('NEEDEDMOL:',list(map(lambda x: x.id,trset.container[0].container[0].needed_mol))) # print('UNIENERGY:',list(map(lambda x: x.uni_energy,trset.container[0].container[0].needed_mol))) # print('FULLENERGY:',list(map(lambda x: x.full_energy,trset.container[0].container[0].needed_mol))) # print('FUNCENERGY:',list(map(lambda x: x.func_energy,trset.container[0].container[0].needed_mol))) # sys.exit() # MolSet.p_call_mol_energy('func') # for mol in MolSet.container: # print(mol.myprm_full.sprms) # print(mol.myprm_func.sprms) prms.prms = dict(tta=[13.300000190734863], ttb=[1.5299999713897705], cxhf=[0.157706], omega=[0.3], cx_aa=[0.842294, 0.726479, 1.04760, -5.70635, 13.2794], cc_aa=[1.000000, -4.33879, 18.2308, -31.7430, 17.2901], cc_ab=[1.000000, 2.37031, -11.3995, 6.58405, -3.78132]) print(prms._parameters) # prms.prms = {'cx_aa_0': 0.5, 'cc_aa_2':12000, 'tta':100} # print(trset.compute_MAE('full')) # print(prms._parameters) prms.optim = ['tta', 'cx_aa_0','cx_aa_1','cx_aa_2','cx_aa_3','cx_aa_4'] print(prms.optim) x0_=[13.3, 0.842294, 0.726479, 1.0476, -5.70635, 13.2794] # x1_=[13.3, 0.04334172, 2.14371968, 2.0473701, -5.10893517, 13.63496978] # x2_=[13.4, 0.05334172, 2.14371968, 2.0473701, -5.10893517, 13.63496978] def printer(xc): print('END of STEP') print(xc) bnds=((None,None),(0,None),(None,None),(None,None),(None,None),(None,None)) print(trset.optimizer(x0_,'full','MAE')) # print(trset.optimizer(x1_,'func','MAE')) # print(trset.optimizer(x2_,'func','MAE')) # print(minimize(trset.optimizer,x0_,args=('func','MAE'),method='L-BFGS-B', callback=printer, bounds=bnds, options={'disp': True} )) print(minimize(trset.optimizer,x0_,args=('func','MAE'), method='TNC', bounds=bnds, callback=printer, options={'disp': True,'ftol': 1e-2 }))
def main(): init_logging() lg.debug('test') testing = ['params_Parameters'] # testing = ['trset_DataSet'] # testing = ['trset_System'] # Testing make_input if 'make_input' in testing: newinput = mkinp.Input('test.xyz') del newinput # Testing Molecule if 'trset_Molecule' in testing: molpath = '../../example/trset-tree-example/S-022/geometry/001.xyz' mol = trset.Molecule(molpath) lg.debug(str(mol)) if 'trset_System' in testing: rulep = ('../../example/trset-tree-example/S-022/rule.dat') with open(rulep, 'r') as rulef: line = rulef.readline() while line[0] == '#': line = rulef.readline() system = trset.System(line, 'S-022') lg.info(str(system)) lg.info(system.fulldft_energy_error()) lg.info(system.fulldft_energy()) system.set_fulldft() lg.info(system.fulldft_energy()) if 'trset_DataSet' in testing: path = ('../../example/trset-tree-example/S-022') dset = trset.DataSet(path) print(dset.get_fulldftlist()) print(dset.get_blacklist()) dset.add_to_blacklist(['1', '2', '3', '4']) dset.add_to_fulldftlist(['5', '6', '3', '4']) print(dset.get_fulldftlist()) print(list(map(lambda x: x.name, dset.get_blacklist()))) print(list(map(lambda x: x.name, dset.get_fulldftlist()))) if 'trset_TrainingSet' in testing: path = ('../../example/trset-tree-example') tset = trset.TrainingSet(path, 'test-tset.dat') # print(list(map(str, tset.container))) print(tset.get_blacklist()) print(tset.get_fulldftlist()) # print(tset.p_compute_MAE('func')) print(tset.p_compute_MAE('func')) if 'params_Parameters' in testing: x = list(range(1, 20)) # print(x) prm = Prm() prm1 = Prm() print('prm: ', prm.prms) print('prm1: ', prm1.prms) prm.prms = dict(tta=[1000]) print('prm: ', prm.prms) print('prm1: ', prm1.prms) print('sprm1: ', prm1.sprms) prm1.sprms = dict(tta=[2]) print('--------------------') print('prm: ', prm.prms) print('sprm: ', prm.sprms) print('prm validity: ', prm.check_prms()) print('--------------------') print('prm1: ', prm1.prms) print('sprm1: ', prm1.sprms) print('prm1 validity: ', prm1.check_prms()) print('--------------------') prm1.refresh() print('--------------------') print('prm1: ', prm1.prms) print('sprm1: ', prm1.sprms) print('prm1 validity: ', prm1.check_prms()) print('--------------------') print('prm1: ', prm1.prms) print('prm1_old: ', prm1.prms_old) print('prm1 check old: ', prm1.check_old()) print('--------------------') prm1.prms = dict(tta=[2]) print('prm1: ', prm1.prms) print('prm1_old: ', prm1.prms_old) print('prm1 check old: ', prm1.check_old()) prm1.optim = dict(tta=504, cc_aa_1=505) print(prm.prms) print(prm.check_old()) print(prm.optim)