recal_outcar = os.path.join(path, args.outcar)
org_outcar = os.path.normpath(os.path.join(
path, os.pardir)) #os.path.join(path,'')
org_outcar = os.path.join(org_outcar, args.outcar)
# print(path)
_, _, e_std_tr, f_std_tr, v_std_tr, train_size = stds(recal_outcar)
_, _, e_std_all, f_std_all, v_std_all, data_size = stds(org_outcar, 0)
e_bar, v_bar, e_std_eq, f_std_eq, v_std_eq, _ = stds(
org_outcar, args.excudedfraction)
# deepmd_path = os.path.join(path,'deepmd')
inputs['system'] = deepmd_path
num_test, sigma, natoms, l2e_test, l2ea_test, l2f_test, l2v_test = test_ener(
inputs)
num_tr, sigma, natoms, l2e_tr, l2ea_tr, l2f_tr, l2v_tr = train_ener(
inputs)
phase = get_phase(path)
# print(e_std,f_std,v_std )
vol, sigma, kp = extract_sigma_vol_kp_outcar(org_outcar)
pii = np.mean(v_bar[:3]) / vol * eV_A3_2_GPa
p = pii + kp / 10 # in GPa
# print(vol, sigma)
t = round(sigma / boltz)
l2v_test_gpa = l2v_test / vol * eV_A3_2_GPa
l2v_tr_gpa = l2v_tr / vol * eV_A3_2_GPa
out.append([
vol, t, p, e_bar, natoms, sigma, e_std_all, f_std_all, v_std_all,
sigma = float(line.split('SIGMA')[1].split('=')[1].split()[0])
get_sigma = True
if 'volume of cell' in line:
vol = float(line.split('volume of cell')[1].split(':')[1].split()[0])
get_vol = True
if get_vol and get_sigma:
outcar_file.close()
return vol, sigma
out = []
for path in paths:
print(path)
deepmd_path = os.path.join(path,'deepmd')
outcar = os.path.join(path,'OUTCAR')
vol, sigma0 = extract_sigma_vol_outcar(outcar)
inputs['system'] = deepmd_path
num,simga,natoms, l2e, l2ea, l2f, l2v = test_ener(inputs)
print(simga, l2e, l2ea, l2f, l2v)
if abs(sigma0 - simga)>0.01:
print("!!!!ERROR ON SIGMA, do not match!!!!")
out.append([num,vol,simga,natoms, l2e, l2ea, l2f, l2v])
import numpy as np
out = np.array(out)
np.savetxt('model_test.out', out)