revert prod_force OMP in #1360 #1862
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Sometimes when box is quite small (i.e. box size < 2 * rcut), the same atom may repeat to appear in the neighbor list. This cause inaccurate results when using OMP.
Codecov Report
@@ Coverage Diff @@
## devel #1862 +/- ##
===========================================
+ Coverage 61.53% 76.98% +15.44%
===========================================
Files 4 117 +113
Lines 13 9417 +9404
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+ Hits 8 7250 +7242
- Misses 5 2167 +2162
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Signed-off-by: Jinzhe Zeng <[email protected]>
Signed-off-by: Jinzhe Zeng <[email protected]>
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I also fix the failure of GitHub Actions due to the breaking change of setuptools 64. |
denghuilu
approved these changes
Aug 17, 2022
wanghan-iapcm
approved these changes
Aug 19, 2022
mingzhong15
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Jan 15, 2023
* revert prod_force OMP in deepmodeling#1360 Sometimes when box is quite small (i.e. box size < 2 * rcut), the same atom may repeat to appear in the neighbor list. This cause inaccurate results when using OMP. * do not update pip Signed-off-by: Jinzhe Zeng <[email protected]> * revert pining pip; setting env for setuptools>=64 Signed-off-by: Jinzhe Zeng <[email protected]> Signed-off-by: Jinzhe Zeng <[email protected]>
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Sometimes when the box is quite small (i.e. box size < 2 * rcut), the same atom may repeat to appear in the neighbor list built by DP. This cause inaccurate results when using OMP.