def calc_test_images(job,
test_images,
amp_pes,
title,
suptitle,
ncore,
Lgraph,
val_id=None,
nmol=1,
Ltwinx=None):
try:
calc = Amp.load(amp_pes)
except FileNotFoundError:
try:
calc = Amp.load("amp-untrained-parameters.amp")
except FileNotFoundError:
print(
"Error: amp-pes.amp file does not exist, input amp-pot file by -p"
)
sys.exit(1)
escale = 1 # my_chem.ev2kj
y = []
y_bar = []
#return # this runs
for mol in test_images:
y.append(mol.get_potential_energy() / nmol)
mol.set_calculator(calc)
y_bar.append(mol.get_potential_energy() / nmol)
with open("amp_test.txt", 'w') as f:
f.write("\ttrue\t\thypothesis\n")
for y1, ybar1 in zip(y, y_bar):
f.write(f"{y1:15.5f} {ybar1:15.5f}\n")
if Lgraph:
modulename = 'myplot2D' ### FOR MLET
if modulename not in sys.modules:
import myplot2D
err, res_max = myplot2D.draw_dots_two(y,
y_bar,
title,
suptitle,
Ltwinx=Ltwinx)
else:
h_conv = np.array(y_bar) * escale
y_conv = np.array(y) * escale
diff = np.subtract(h_conv, y_conv)
err = np.sqrt((diff**2).mean())
res_max = abs(max(diff, key=abs))
#err = rmse(y, y_bar)*escale
return err, res_max
def amp_pyplot(fdata, ftitle, HL, E_conv,f_conv,f_coeff, ntrain, ntest, Lgraph):
title, subtitle = get_title(ftitle, HL, E_conv,f_conv,f_coeff, ntrain, ntest)
### file parsing
Ys = f_parsing(fdata)
### 2 columns
y = Ys[0][:]
y_bar = Ys[1][:]
if not ntest:
ntest = len(y)
if Lgraph:
modulename='myplot2D'
if modulename not in sys.modules:
import myplot2D
err, res_max = myplot2D.draw_dots_two(y, y_bar, title, subtitle, Ltwinx=True)
return 0