lmp: fix_dplr use the same type_map from pair_deepmd#2776
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wanghan-iapcm merged 15 commits intodeepmodeling:develfrom Sep 8, 2023
Merged
lmp: fix_dplr use the same type_map from pair_deepmd#2776wanghan-iapcm merged 15 commits intodeepmodeling:develfrom
fix_dplr use the same type_map from pair_deepmd#2776wanghan-iapcm merged 15 commits intodeepmodeling:develfrom
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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@Yi-FanLi, I am unsure whether |
fix_dplr use the same type_map in pair_deepmdfix_dplr use the same type_map from pair_deepmd
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2776 +/- ##
==========================================
+ Coverage 78.72% 78.75% +0.02%
==========================================
Files 241 242 +1
Lines 25610 25686 +76
Branches 1517 1526 +9
==========================================
+ Hits 20162 20228 +66
- Misses 5058 5062 +4
- Partials 390 396 +6
☔ View full report in Codecov by Sentry. |
Yi-FanLi
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Sep 7, 2023
Yi-FanLi
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Sep 7, 2023
wanghan-iapcm
approved these changes
Sep 8, 2023
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When
pair_coeffhas set LAMMPStype_map(e.g.pair_coeff * * O H),fix_dplruses the same LAMMPStype_map(i.e.O Hin this case) to map from LAMMPS types to the DP model types, considering LAMMPS types should always be the same among different commands.