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Merged
amcadmus merged 1 commit into from
Mar 19, 2021
Merged

better output format during training, testing and in lcurve.out #425

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34 changes: 17 additions & 17 deletions deepmd/entrypoints/test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -292,13 +292,13 @@ def test_ener(

# print ("# energies: %s" % energy)
log.info(f"# number of test data : {numb_test:d} ")
log.info(f"Energy L2err : {l2e:e} eV")
log.info(f"Energy L2err/Natoms : {l2ea:e} eV")
log.info(f"Force L2err : {l2f:e} eV/A")
log.info(f"Virial L2err : {l2v:e} eV")
log.info(f"Virial L2err/Natoms : {l2va:e} eV")
log.info(f"Energy RMSE : {l2e:e} eV")
log.info(f"Energy RMSE/Natoms : {l2ea:e} eV")
log.info(f"Force RMSE : {l2f:e} eV/A")
log.info(f"Virial RMSE : {l2v:e} eV")
log.info(f"Virial RMSE/Natoms : {l2va:e} eV")
if has_atom_ener:
log.info(f"Atomic ener L2err : {l2ae:e} eV")
log.info(f"Atomic ener RMSE : {l2ae:e} eV")

if detail_file is not None:
detail_path = Path(detail_file)
Expand Down Expand Up @@ -355,9 +355,9 @@ def print_ener_sys_avg(avg: np.ndarray):
avg : np.ndarray
array with summaries
"""
log.info(f"Energy L2err/Natoms : {avg[0]:e} eV")
log.info(f"Force L2err : {avg[1]:e} eV/A")
log.info(f"Virial L2err/Natoms : {avg[2]:e} eV")
log.info(f"Energy RMSE/Natoms : {avg[0]:e} eV")
log.info(f"Force RMSE : {avg[1]:e} eV/A")
log.info(f"Virial RMSE/Natoms : {avg[2]:e} eV")


def run_test(dp: "DeepTensor", test_data: dict, numb_test: int):
Expand Down Expand Up @@ -420,7 +420,7 @@ def test_wfc(
l2f = l2err(wfc - test_data["wfc"][:numb_test])

log.info("# number of test data : {numb_test:d} ")
log.info("WFC L2err : {l2f:e} eV/A")
log.info("WFC RMSE : {l2f:e} eV/A")

if detail_file is not None:
detail_path = Path(detail_file)
Expand All @@ -447,7 +447,7 @@ def print_wfc_sys_avg(avg):
avg : np.ndarray
array with summaries
"""
log.info(f"WFC L2err : {avg[0]:e} eV/A")
log.info(f"WFC RMSE : {avg[0]:e} eV/A")


def test_polar(
Expand Down Expand Up @@ -509,10 +509,10 @@ def test_polar(
l2fa = l2f / sel_natoms

log.info(f"# number of test data : {numb_test:d} ")
log.info(f"Polarizability L2err : {l2f:e} eV/A")
log.info(f"Polarizability RMSE : {l2f:e} eV/A")
if global_polar:
log.info(f"Polarizability L2err/sqrtN : {l2fs:e} eV/A")
log.info(f"Polarizability L2err/N : {l2fa:e} eV/A")
log.info(f"Polarizability RMSE/sqrtN : {l2fs:e} eV/A")
log.info(f"Polarizability RMSE/N : {l2fa:e} eV/A")

if detail_file is not None:
detail_path = Path(detail_file)
Expand Down Expand Up @@ -542,7 +542,7 @@ def print_polar_sys_avg(avg):
avg : np.ndarray
array with summaries
"""
log.info(f"Polarizability L2err : {avg[0]:e} eV/A")
log.info(f"Polarizability RMSE : {avg[0]:e} eV/A")


def test_dipole(
Expand Down Expand Up @@ -577,7 +577,7 @@ def test_dipole(
l2f = l2err(dipole - test_data["dipole"][:numb_test])

log.info(f"# number of test data : {numb_test:d}")
log.info(f"Dipole L2err : {l2f:e} eV/A")
log.info(f"Dipole RMSE : {l2f:e} eV/A")

if detail_file is not None:
detail_path = Path(detail_file)
Expand Down Expand Up @@ -605,4 +605,4 @@ def print_dipole_sys_avg(avg):
avg : np.ndarray
array with summaries
"""
log.info(f"Dipole L2err : {avg[0]:e} eV/A")
log.info(f"Dipole RMSE : {avg[0]:e} eV/A")
6 changes: 4 additions & 2 deletions deepmd/loggers/loggers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -20,13 +20,15 @@
"[%(asctime)s] %(app_name)s %(levelname)-7s %(name)-45s %(message)s"
)
CFORMATTER = logging.Formatter(
"%(app_name)s %(levelname)-7s |-> %(name)-45s %(message)s"
# "%(app_name)s %(levelname)-7s |-> %(name)-45s %(message)s"
"%(app_name)s %(levelname)-7s %(message)s"
)
FFORMATTER_MPI = logging.Formatter(
"[%(asctime)s] %(app_name)s rank:%(rank)-2s %(levelname)-7s %(name)-45s %(message)s"
)
CFORMATTER_MPI = logging.Formatter(
"%(app_name)s rank:%(rank)-2s %(levelname)-7s |-> %(name)-45s %(message)s"
# "%(app_name)s rank:%(rank)-2s %(levelname)-7s |-> %(name)-45s %(message)s"
"%(app_name)s rank:%(rank)-2s %(levelname)-7s %(message)s"
)


Expand Down
16 changes: 8 additions & 8 deletions deepmd/loss/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -128,19 +128,19 @@ def build (self,
return l2_loss, more_loss

def print_header(self):
prop_fmt = ' %9s %9s'
prop_fmt = ' %11s %11s'
print_str = ''
print_str += prop_fmt % ('l2_tst', 'l2_trn')
print_str += prop_fmt % ('rmse_tst', 'rmse_trn')
if self.has_e :
print_str += prop_fmt % ('l2_e_tst', 'l2_e_trn')
print_str += prop_fmt % ('rmse_e_tst', 'rmse_e_trn')
if self.has_ae :
print_str += prop_fmt % ('l2_ae_tst', 'l2_ae_trn')
print_str += prop_fmt % ('rmse_ae_tst', 'rmse_ae_trn')
if self.has_f :
print_str += prop_fmt % ('l2_f_tst', 'l2_f_trn')
print_str += prop_fmt % ('rmse_f_tst', 'rmse_f_trn')
if self.has_v :
print_str += prop_fmt % ('l2_v_tst', 'l2_v_trn')
print_str += prop_fmt % ('rmse_v_tst', 'rmse_v_trn')
if self.has_pf :
print_str += prop_fmt % ('l2_pf_tst', 'l2_pf_trn')
print_str += prop_fmt % ('rmse_pf_tst', 'rmse_pf_trn')
return print_str

def print_on_training(self,
Expand Down Expand Up @@ -180,7 +180,7 @@ def print_on_training(self,


print_str = ""
prop_fmt = " %9.2e %9.2e"
prop_fmt = " %11.2e %11.2e"
print_str += prop_fmt % (np.sqrt(error_test), np.sqrt(error_train))
if self.has_e :
print_str += prop_fmt % (np.sqrt(error_e_test) / natoms[0], np.sqrt(error_e_train) / natoms[0])
Expand Down
6 changes: 3 additions & 3 deletions deepmd/loss/tensor.py
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -52,9 +52,9 @@ def build (self,

@staticmethod
def print_header():
prop_fmt = ' %9s %9s'
prop_fmt = ' %11s %11s'
print_str = ''
print_str += prop_fmt % ('l2_tst', 'l2_trn')
print_str += prop_fmt % ('rmse_tst', 'rmse_trn')
return print_str

def print_on_training(self,
Expand Down Expand Up @@ -85,7 +85,7 @@ def print_on_training(self,
error_test = test_out[0]

print_str = ""
prop_fmt = " %9.2e %9.2e"
prop_fmt = " %11.2e %11.2e"
print_str += prop_fmt % (np.sqrt(error_test), np.sqrt(error_train))

return print_str
24 changes: 13 additions & 11 deletions deepmd/utils/data_system.py
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Original file line number Diff line number Diff line change
Expand Up @@ -404,20 +404,22 @@ def print_summary(self,
prob = self._get_sys_probs(sys_probs, auto_prob_style)
# width 65
sys_width = 42
log.info("---Summary of DataSystem------------------------------------------------")
log.info("---Summary of DataSystem--------------------------------------------------------------")
log.info("found %d system(s):" % self.nsystems)
log.info("%s " % self._format_name_length('system', sys_width))
log.info("%s %s %s %s %5s" % ('natoms', 'bch_sz', 'n_bch', "n_test", 'prob'))
log.info(("%s " % self._format_name_length('system', sys_width)) +
("%6s %6s %6s %6s %5s %3s" % ('natoms', 'bch_sz', 'n_bch', "n_test", 'prob', 'pbc')))
for ii in range(self.nsystems) :
log.info("%s %6d %6d %6d %6d %5.3f" %
log.info("%s %6d %6d %6d %6d %5.3f %3s" %
(self._format_name_length(self.system_dirs[ii], sys_width),
self.natoms[ii],
# TODO batch size * nbatches = number of structures
self.batch_size[ii],
self.nbatches[ii],
self.test_size[ii],
prob[ii]) )
log.info("------------------------------------------------------------------------\n")
self.natoms[ii],
# TODO batch size * nbatches = number of structures
self.batch_size[ii],
self.nbatches[ii],
self.test_size[ii],
prob[ii],
"T" if self.data_systems[ii].pbc else "F"
) )
log.info("--------------------------------------------------------------------------------------")

def _make_auto_bs(self, rule) :
bs = []
Expand Down