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dp test output files: energy per atom, virial per atom #2029

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Merged
wanghan-iapcm merged 2 commits into from
Oct 29, 2022
Merged

dp test output files: energy per atom, virial per atom #2029

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dp test output files: energy per atom, virial per atom
likefallwind Oct 27, 2022
99d79bc
Merge branch 'deepmodeling:devel' into devel
likefallwind Oct 27, 2022
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15 changes: 15 additions & 0 deletions deepmd/entrypoints/test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -289,6 +289,12 @@ def test_ener(
header="%s: data_e pred_e" % system,
append=append_detail,
)
pe_atom = pe / natoms
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save_txt_file(
detail_path.with_suffix(".e_peratom.out"),
pe_atom,
header = "%s: data_e pred_e" % system,
)
pf = np.concatenate(
(
np.reshape(test_data["force"][:numb_test], [-1, 3]),
Expand Down Expand Up @@ -317,6 +323,15 @@ def test_ener(
"pred_vyy pred_vyz pred_vzx pred_vzy pred_vzz",
append=append_detail,
)
pv_atom = pv / natoms
save_txt_file(
detail_path.with_suffix(".v_peratom.out"),
pv_atom,
header=f"{system}: 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",
append=append_detail,
)
return {
"rmse_ea" : (rmse_ea, energy.size),
"rmse_f" : (rmse_f, force.size),
Expand Down