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fix dp test atomic polar; add UTs for dp test #2785

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Merged
wanghan-iapcm merged 3 commits into from
Sep 6, 2023
Merged

fix dp test atomic polar; add UTs for dp test #2785

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dd3842d
fix dp test atomic polar; add UTs for dp test
njzjz Aug 29, 2023
76e4eec
fix polar shape
njzjz Sep 5, 2023
af172e7
add tests; fix styles
njzjz Aug 29, 2023
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66 changes: 56 additions & 10 deletions deepmd/entrypoints/test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -848,19 +848,65 @@ def test_polar(
if detail_file is not None:
detail_path = Path(detail_file)

pe = np.concatenate(
(
np.reshape(test_data["polarizability"][:numb_test], [-1, 9]),
np.reshape(polar, [-1, 9]),
),
axis=1,
)
if not atomic:
pe = np.concatenate(
(
np.reshape(test_data["polarizability"][:numb_test], [-1, 9]),
np.reshape(polar, [-1, 9]),
),
axis=1,
)
header_text = (
"data_pxx data_pxy data_pxz data_pyx data_pyy data_pyz data_pzx "
"data_pzy data_pzz pred_pxx pred_pxy pred_pxz pred_pyx pred_pyy "
"pred_pyz pred_pzx pred_pzy pred_pzz"
)
else:
pe = np.concatenate(
(
np.reshape(
test_data["atomic_polarizability"][:numb_test],
[-1, 9 * sel_natoms],
),
np.reshape(polar, [-1, 9 * sel_natoms]),
),
axis=1,
)
header_text = [
f"{letter}{number}"
for number in range(1, sel_natoms + 1)
for letter in [
"data_pxx",
"data_pxy",
"data_pxz",
"data_pyx",
"data_pyy",
"data_pyz",
"data_pzx",
"data_pzy",
"data_pzz",
]
] + [
f"{letter}{number}"
for number in range(1, sel_natoms + 1)
for letter in [
"pred_pxx",
"pred_pxy",
"pred_pxz",
"pred_pyx",
"pred_pyy",
"pred_pyz",
"pred_pzx",
"pred_pzy",
"pred_pzz",
]
]
header_text = " ".join(header_text)

np.savetxt(
detail_path.with_suffix(".out"),
pe,
header="data_pxx data_pxy data_pxz data_pyx data_pyy data_pyz data_pzx "
"data_pzy data_pzz pred_pxx pred_pxy pred_pxz pred_pyx pred_pyy pred_pyz "
"pred_pzx pred_pzy pred_pzz",
header=header_text,
)
return {"rmse": (rmse_f, polar.size)}

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