support mapping to ghost type#2732
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wanghan-iapcm merged 4 commits intodeepmodeling:develfrom Aug 13, 2023
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Other pair styles in LAMMPS use NULL as the placeholder, for example, https://docs.lammps.org/pair_eam.html and https://docs.lammps.org/pair_reaxff.html. It's preferred to use the same key.
Documentation should be added like two above pair styles.
Codecov ReportPatch coverage has no change and project coverage change:
Additional details and impacted files@@ Coverage Diff @@
## devel #2732 +/- ##
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+ Coverage 78.72% 80.89% +2.16%
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Files 241 209 -32
Lines 25582 20749 -4833
Branches 1517 0 -1517
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- Hits 20140 16784 -3356
+ Misses 5050 3965 -1085
+ Partials 392 0 -392 ☔ View full report in Codecov by Sentry. |
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Update the patch will new placeholder |
njzjz
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Aug 10, 2023
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Currently
pair_coeffsupport customizing mapping rule by the following wayBut there are cases that need to mapping specific atom type to ghost type, or type that doesn't existed in deepmd.
This PR addresses the issue by treating
NULLas ghost type, so that users can specify atoms type to be ghost type by the following way