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assign type map for LAMMPS pair_style deepmd#2267

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wanghan-iapcm merged 9 commits into
deepmodeling:develfrom
njzjz:lmp_type_map
Jan 25, 2023
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assign type map for LAMMPS pair_style deepmd#2267
wanghan-iapcm merged 9 commits into
deepmodeling:develfrom
njzjz:lmp_type_map

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@njzjz

@njzjz njzjz commented Jan 21, 2023

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Fix #2237. Use the LAMMPS pair_coeff command to set type_map, like ReaxFF, EAM, etc.
Add and improve the documentation about type_map. From now on, setting type_map explicitly is encouraged (but not necessary).

njzjz added 6 commits January 20, 2023 20:55
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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codecov-commenter commented Jan 21, 2023

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Codecov Report

Base: 75.65% // Head: 75.64% // Decreases project coverage by -0.02% ⚠️

Coverage data is based on head (20851eb) compared to base (60955e2).
Patch coverage: 63.33% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #2267      +/-   ##
==========================================
- Coverage   75.65%   75.64%   -0.02%     
==========================================
  Files         204      204              
  Lines       20267    20294      +27     
  Branches     1438     1446       +8     
==========================================
+ Hits        15334    15351      +17     
- Misses       4028     4030       +2     
- Partials      905      913       +8     
Impacted Files Coverage Δ
source/lmp/pair_deepmd.cpp 52.24% <62.06%> (+0.43%) ⬆️
deepmd/utils/argcheck.py 90.36% <100.00%> (ø)
source/lib/include/ComputeDescriptor.h 76.87% <0.00%> (-0.23%) ⬇️
source/lib/src/fmt_nlist.cc 79.51% <0.00%> (+1.20%) ⬆️

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@njzjz njzjz marked this pull request as draft January 21, 2023 20:06
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz marked this pull request as ready for review January 21, 2023 20:39
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Comment thread doc/data/system.md Outdated
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@wanghan-iapcm wanghan-iapcm merged commit b615a08 into deepmodeling:devel Jan 25, 2023
@njzjz njzjz deleted the lmp_type_map branch February 9, 2023 01:46
@njzjz njzjz mentioned this pull request Sep 6, 2024
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[Feature Request] assign type map for LAMMPS

3 participants