pt: Add support for dipole and polar training#3380
Merged
iProzd merged 11 commits intodeepmodeling:develfrom Mar 3, 2024
Merged
pt: Add support for dipole and polar training#3380iProzd merged 11 commits intodeepmodeling:develfrom
iProzd merged 11 commits intodeepmodeling:develfrom
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3380 +/- ##
==========================================
+ Coverage 76.59% 76.66% +0.06%
==========================================
Files 420 421 +1
Lines 35754 35838 +84
Branches 1620 1620
==========================================
+ Hits 27387 27476 +89
+ Misses 7499 7494 -5
Partials 868 868 ☔ View full report in Codecov by Sentry. |
njzjz
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Mar 1, 2024
iProzd
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Mar 1, 2024
njzjz
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Mar 2, 2024
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njzjz
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I got inf when doing dp test:
/home/jz748/codes/deepmd-kit/deepmd/entrypoints/test.py:996: RuntimeWarning: divide by zero encountered in scalar divide
rmse_fs = rmse_f / np.sqrt(sel_natoms)
/home/jz748/codes/deepmd-kit/deepmd/entrypoints/test.py:997: RuntimeWarning: divide by zero encountered in scalar divide
rmse_fa = rmse_f / sel_natoms
DEEPMD INFO # number of test data : 80
DEEPMD INFO Dipole RMSE : 1.437255e+00
DEEPMD INFO Dipole RMSE/sqrtN : inf
DEEPMD INFO Dipole RMSE/N : inf
The number of atoms seems to be based on sel_natoms?
Signed-off-by: Duo <50307526+iProzd@users.noreply.github.com>
njzjz
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Mar 2, 2024
wanghan-iapcm
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Mar 3, 2024
anyangml
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Mar 3, 2024
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