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Subtree for flare_pp repo #304

Merged
merged 1,030 commits into from
Feb 28, 2022
Merged

Subtree for flare_pp repo #304

merged 1,030 commits into from
Feb 28, 2022

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YuuuXie
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@YuuuXie YuuuXie commented Feb 28, 2022

  • Merge flare_pp/dev branch into flare/development using git subtree.

    • flare_pp python code folder is now in flare/bffs/sgp

  • Combined pip installation, lammps code and GitHub actions.

  • For Github Actions, temporarily disabled

    • GitHub page build, including breathe for c++ code docs
    • unit test for tutorials (using old syntax and interface)
    • unit tests and lammps compilation with pair_mgp_kokkos (syntax issue)

YuuuXie and others added 30 commits August 18, 2021 11:54
@YuuuXie
fix syntax
454687e
@YuuuXie
add test for SGP_Calc from_file write_model
fe695b7
@YuuuXie
Update version number in setup.py
78745de
@anjohan
remove initialization
ef382f2
@anjohan
code cleanup
257d0e2
@anjohan
change force loop to n_max, not n_harmonics. avoid unnecessary initia…
f8b50ce 
…lization and allocation. increase team size.
@anjohan
implement batching
5bc8da7
@anjohan
performance increase with 1x8 tiling
bc5996f
@anjohan
use strided layout for g and R, accelerates R and Y but slows down si…
7480151 
…ngle_bond
@anjohan
remove unnecessary if test
179a600
@anjohan
some block size optimizations
6113a3f
@anjohan
team size update, add spcpu to bench
b56c8e6
@anjohan
more accurate memory estimate
a7c3be9
@anjohan
fix total pressure with CUDA
95bc360
@YuuuXie
update version to 0.0.21
ab8231b
@anjohan
make per-atom energy and virial public for kokkos heat flux
604aa60
@jonpvandermause
run CI on PRs
ebf2028
@jonpvandermause
Merge pull request #12 from mir-group/rewrite_b2lmp
f486396 
Rewrite b2 lmp
@jonpvandermause
Update setup.py
f618dd5
@jonpvandermause
Merge branch 'master' into write_calc_model
86c8b8b
@jonpvandermause
Merge pull request #22 from mir-group/write_calc_model
374c307 
Write_model for SGP_Calculator
@jonpvandermause
pop atoms when saving sgp calculator as dictionary
8398647
update version
ecc610a
@jonpvandermause
test sgp calculator reconstruction
ee436dc
@jonpvandermause
Merge branch 'master' of https://github.com/mir-group/ace
4c99160
@jonpvandermause
patch sgp checkpoint bug
c605c57
@jonpvandermause
include pip install in action build
4c5106d
@jonpvandermause
organize tests
88dd476
@jonpvandermause
fix cmakelists
ed99c0c
@jonpvandermause
add __init__ to test directory
565c104
@YuuuXie
Merge branch 'master' of github.com:mir-group/flare_pp into dev
9e8f8b2
@YuuuXie
Merge branch 'development' of github.com:mir-group/flare into subtree
292c06e
@YuuuXie
subtree pull flare_pp/dev
34b47ce
@YuuuXie
move flare_pp python modules into flare.bffs.sgp
df9cabf
@YuuuXie
rm flare_pp in module
dcba88f
@YuuuXie
change flare_pp to flare.bffs.sgp in unit tests
14601ce
@YuuuXie
move parser.py to io
d60813e
@YuuuXie
rm flare_pp import module name
f842f6c
@YuuuXie
Merge branch 'development' of github.com:mir-group/flare into subtree
38d1d33
@YuuuXie
comment out docs build
873d29d
@YuuuXie
merge flare.yaml and flare_pp.yml
7b42ec7
@YuuuXie
uncomment docs build
b123e82
@YuuuXie
temporarily disable pair_mgp_kokkos compilation
a3f345b
@YuuuXie
update pytest version
8d136d4
@YuuuXie
Merge branch 'subtree' of https://github.com/mir-group/flare into sub…
463e206 
…tree
@YuuuXie
Merge branch 'development' of github.com:mir-group/flare into subtree
bb4f393
@YuuuXie
Merge branch 'subtree' of github.com:mir-group/flare into subtree
79b1ee5
@YuuuXie
add manybody to lmp
af99858
@YuuuXie
Update README.md
a7bfd0d
@YuuuXie
add workflow figure
eae9766
@YuuuXie
Merge branch 'subtree' of https://github.com/mir-group/flare into sub…
d760584 
…tree
@YuuuXie
Update README.md
6802bb4
@YuuuXie
Update README.md
de32663
@YuuuXie
update figure
7cdecff
@YuuuXie
temporarily disable tutorial unit test
79a080e
@YuuuXie
Merge branch 'subtree' of https://github.com/mir-group/flare into sub…
01e47c3 
…tree
@YuuuXie
Update flare.yml
9d680d5
@YuuuXie
temporarily disable tutorial test
ddda7c0
@YuuuXie YuuuXie merged commit 17db6fd into development Feb 28, 2022
@YuuuXie YuuuXie deleted the subtree branch December 4, 2022 17:04
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3 participants
@YuuuXie @anjohan @jonpvandermause