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fix bugs in dp test #245

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Merged
amcadmus merged 2 commits into from
Aug 13, 2020
Merged

fix bugs in dp test #245

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2a76ca4
append detail file when testing multi systems
Aug 13, 2020
128f86d
fix bug: requiring atomic ener computation when requiring detail report
Aug 13, 2020
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33 changes: 20 additions & 13 deletions source/train/test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -32,12 +32,12 @@ def test (args):
dp = DeepWFC(args.model)
else :
raise RuntimeError('unknow model type '+de.model_type)
for ii in all_sys:
for cc,ii in enumerate(all_sys):
args.system = ii
print ("# ---------------output of dp test--------------- ")
print ("# testing system : " + ii)
if de.model_type == 'ener':
err, siz = test_ener(dp, args)
err, siz = test_ener(dp, args, append_detail = (cc!=0))
elif de.model_type == 'dipole':
err, siz = test_dipole(dp, args)
elif de.model_type == 'polar':
Expand Down Expand Up @@ -89,7 +89,14 @@ def weighted_average(err_coll, siz_coll):
return sum_err


def test_ener (dp, args) :
def save_txt_file(fname, data, header = "", append = False):
fp = fname
if append : fp = open(fp, 'ab')
np.savetxt(fp, data, header = header)
if append : fp.close()


def test_ener (dp, args, append_detail = False) :
if args.rand_seed is not None :
np.random.seed(args.rand_seed % (2**32))

Expand Down Expand Up @@ -122,10 +129,7 @@ def test_ener (dp, args) :
else :
aparam = None
detail_file = args.detail_file
if detail_file is not None:
atomic = True
else:
atomic = False
atomic = False

ret = dp.eval(coord, box, atype, fparam = fparam, aparam = aparam, atomic = atomic)
energy = ret[0]
Expand Down Expand Up @@ -158,18 +162,21 @@ def test_ener (dp, args) :
pe = np.concatenate((np.reshape(test_data["energy"][:numb_test], [-1,1]),
np.reshape(energy, [-1,1])),
axis = 1)
np.savetxt(detail_file+".e.out", pe,
header = 'data_e pred_e')
save_txt_file(detail_file+".e.out", pe,
header = '%s: data_e pred_e' % args.system,
append = append_detail)
pf = np.concatenate((np.reshape(test_data["force"] [:numb_test], [-1,3]),
np.reshape(force, [-1,3])),
axis = 1)
np.savetxt(detail_file+".f.out", pf,
header = 'data_fx data_fy data_fz pred_fx pred_fy pred_fz')
save_txt_file(detail_file+".f.out", pf,
header = '%s: data_fx data_fy data_fz pred_fx pred_fy pred_fz' % args.system,
append = append_detail)
pv = np.concatenate((np.reshape(test_data["virial"][:numb_test], [-1,9]),
np.reshape(virial, [-1,9])),
axis = 1)
np.savetxt(detail_file+".v.out", pv,
header = 'data_vxx data_vxy data_vxz data_vyx data_vyy data_vyz data_vzx data_vzy data_vzz pred_vxx pred_vxy pred_vxz pred_vyx pred_vyy pred_vyz pred_vzx pred_vzy pred_vzz')
save_txt_file(detail_file+".v.out", pv,
header = '%s: data_vxx data_vxy data_vxz data_vyx data_vyy data_vyz data_vzx data_vzy data_vzz pred_vxx pred_vxy pred_vxz pred_vyx pred_vyy pred_vyz pred_vzx pred_vzy pred_vzz' % args.system,
append = append_detail)
return [l2ea, l2f, l2va], [energy.size, force.size, virial.size]


Expand Down