diff --git a/source/train/test.py b/source/train/test.py old mode 100755 new mode 100644 index 47ecaa9128..a5a273de08 --- a/source/train/test.py +++ b/source/train/test.py @@ -36,13 +36,19 @@ def test_ener (args) : dp = DeepPot(args.model) data = DeepmdData(args.system, args.set_prefix, shuffle_test = args.shuffle_test, type_map = dp.get_type_map()) + data.add('energy', 1, atomic=False, must=False, high_prec=True) + data.add('force', 3, atomic=True, must=False, high_prec=False) + data.add('virial', 9, atomic=False, must=False, high_prec=False) + if dp.get_dim_fparam() > 0: + data.add('fparam', dp.get_dim_fparam(), atomic=False, must=True, high_prec=False) + if dp.get_dim_aparam() > 0: + data.add('aparam', dp.get_dim_aparam(), atomic=True, must=True, high_prec=False) test_data = data.get_test () - numb_test = args.numb_test natoms = len(test_data["type"][0]) nframes = test_data["box"].shape[0] + numb_test = args.numb_test numb_test = min(nframes, numb_test) - coord = test_data["coord"][:numb_test].reshape([numb_test, -1]) box = test_data["box"][:numb_test] atype = test_data["type"][0] @@ -54,6 +60,7 @@ def test_ener (args) : aparam = test_data["aparam"][:numb_test] else : aparam = None + energy, force, virial, ae, av = dp.eval(coord, box, atype, fparam = fparam, aparam = aparam, atomic = True) energy = energy.reshape([numb_test,1]) force = force.reshape([numb_test,-1])