calculate neighbor statistics from CLI #1476
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In many cases, we need to confirm neighbor statistics before training. This command provides such CLI option.
Codecov Report
@@ Coverage Diff @@
## devel #1476 +/- ##
===========================================
- Coverage 75.68% 64.28% -11.41%
===========================================
Files 92 5 -87
Lines 7671 14 -7657
===========================================
- Hits 5806 9 -5797
+ Misses 1865 5 -1860 Continue to review full report at Codecov.
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njzjz
commented
Feb 15, 2022
Comment on lines
+34
to
+36
| # set rcut to 0. will cause a core dumped | ||
| # TODO: check what is wrong | ||
| for rcut in (3., 6., 11.): |
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@denghuilu setting rcut to 0. will cause "core dumped". Any ideas?
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(Although, I don't think some one will set it to 0)
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It might be caused by this line:
deepmd-kit/source/lib/src/neighbor_list.cc
Line 665 in 159e45d
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In many cases, we need to confirm neighbor statistics before training.
This command provides such CLI option.