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add system names to model devi header #1618

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Merged
wanghan-iapcm merged 2 commits into from
Apr 3, 2022
Merged

add system names to model devi header #1618

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ac31e6e
add system names to model devi header
njzjz Apr 1, 2022
e206e2b
add a line break after header
njzjz Apr 2, 2022
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8 changes: 5 additions & 3 deletions deepmd/infer/model_devi.py
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Original file line number Diff line number Diff line change
Expand Up @@ -44,17 +44,19 @@ def calc_model_devi_v(vs: np.ndarray):
avg_devi_v = np.linalg.norm(vs_devi, axis=-1) / 3
return max_devi_v, min_devi_v, avg_devi_v

def write_model_devi_out(devi: np.ndarray, fname: str):
def write_model_devi_out(devi: np.ndarray, fname: str, header: str=""):
'''
Parameters
----------
devi : numpy.ndarray
the first column is the steps index
fname : str
the file name to dump
header : str, default=""
the header to dump
'''
assert devi.shape[1] == 7
header = "%10s" % "step"
header = "%s\n%10s" % (header, "step")
for item in 'vf':
header += "%19s%19s%19s" % (f"max_devi_{item}", f"min_devi_{item}", f"avg_devi_{item}")
with open(fname, "ab") as fp:
Expand Down Expand Up @@ -212,6 +214,6 @@ def make_model_devi(
devis.append(devi)
devis = np.vstack(devis)
devis[:, 0] = np.arange(nframes_tot) * frequency
write_model_devi_out(devis, output)
write_model_devi_out(devis, output, header=system)
devis_coll.append(devis)
return devis_coll