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)
