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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
This pull request is big! We’re only showing the most recent 250 commits.

Commits on Aug 18, 2021

  1. fix syntax

    @YuuuXie
    YuuuXie committed Aug 18, 2021
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  2. add test for SGP_Calc from_file write_model

    @YuuuXie
    YuuuXie committed Aug 18, 2021
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  3. Update version number in setup.py

    @YuuuXie
    YuuuXie authored Aug 18, 2021
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  4. remove initialization

    @anjohan
    anjohan committed Aug 18, 2021
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Commits on Aug 19, 2021

  1. code cleanup

    @anjohan
    anjohan committed Aug 19, 2021
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  2. change force loop to n_max, not n_harmonics. avoid unnecessary initia… 

    …lization and allocation. increase team size.
    @anjohan
    anjohan committed Aug 19, 2021
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Commits on Aug 20, 2021

  1. implement batching

    @anjohan
    anjohan committed Aug 20, 2021
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  2. performance increase with 1x8 tiling

    @anjohan
    anjohan committed Aug 20, 2021
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Commits on Aug 23, 2021

  1. use strided layout for g and R, accelerates R and Y but slows down si… 

    …ngle_bond
    @anjohan
    anjohan committed Aug 23, 2021
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  2. remove unnecessary if test

    @anjohan
    anjohan committed Aug 23, 2021
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  3. some block size optimizations

    @anjohan
    anjohan committed Aug 23, 2021
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  4. team size update, add spcpu to bench

    @anjohan
    anjohan committed Aug 23, 2021
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Commits on Aug 24, 2021

  1. more accurate memory estimate

    @anjohan
    anjohan committed Aug 24, 2021
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Commits on Aug 31, 2021

  1. fix total pressure with CUDA

    @anjohan
    anjohan committed Aug 31, 2021
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Commits on Sep 9, 2021

  1. update version to 0.0.21

    @YuuuXie
    YuuuXie authored Sep 9, 2021
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Commits on Sep 22, 2021

  1. make per-atom energy and virial public for kokkos heat flux

    @anjohan
    anjohan committed Sep 22, 2021
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Commits on Oct 7, 2021

  1. run CI on PRs

    @jonpvandermause
    jonpvandermause authored Oct 7, 2021
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  2. Merge pull request #12 from mir-group/rewrite_b2lmp 

    Rewrite b2 lmp
    @jonpvandermause
    jonpvandermause authored Oct 7, 2021
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Commits on Oct 18, 2021

  1. Update setup.py

    @jonpvandermause
    jonpvandermause authored Oct 18, 2021
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  2. Merge branch 'master' into write_calc_model

    @jonpvandermause
    jonpvandermause authored Oct 18, 2021
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  3. Merge pull request #22 from mir-group/write_calc_model 

    Write_model for SGP_Calculator
    @jonpvandermause
    jonpvandermause authored Oct 18, 2021
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Commits on Oct 19, 2021

  1. pop atoms when saving sgp calculator as dictionary

    @jonpvandermause
    jonpvandermause committed Oct 19, 2021
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  2. update version

    Jonathan Vandermause committed Oct 19, 2021
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Commits on Oct 20, 2021

  1. test sgp calculator reconstruction

    @jonpvandermause
    jonpvandermause committed Oct 20, 2021
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  2. Merge branch 'master' of https://github.com/mir-group/ace

    @jonpvandermause
    jonpvandermause committed Oct 20, 2021
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  3. patch sgp checkpoint bug

    @jonpvandermause
    jonpvandermause committed Oct 20, 2021
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  4. include pip install in action build

    @jonpvandermause
    jonpvandermause authored Oct 20, 2021
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  5. organize tests

    @jonpvandermause
    jonpvandermause committed Oct 20, 2021
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  6. fix cmakelists

    @jonpvandermause
    jonpvandermause committed Oct 20, 2021
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  7. add __init__ to test directory

    @jonpvandermause
    jonpvandermause committed Oct 20, 2021
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  8. copy _C_flare to flare_pp during build

    @jonpvandermause
    jonpvandermause authored Oct 20, 2021
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  9. publish docs first

    @jonpvandermause
    jonpvandermause authored Oct 20, 2021
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  10. test clean up

    @jonpvandermause
    jonpvandermause committed Oct 20, 2021
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Commits on Oct 21, 2021

  1. update badge

    @jonpvandermause
    jonpvandermause authored Oct 21, 2021
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  2. compile lammps during build

    @jonpvandermause
    jonpvandermause authored Oct 21, 2021
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  3. mv lammps to lammps_plugins

    @jonpvandermause
    jonpvandermause committed Oct 21, 2021
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  4. try including eigen

    @jonpvandermause
    jonpvandermause authored Oct 21, 2021
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  5. install eigen with apt

    @jonpvandermause
    jonpvandermause authored Oct 21, 2021
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  6. try putting eigen in /usr/include

    @jonpvandermause
    jonpvandermause authored Oct 21, 2021
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  7. add sudo

    @jonpvandermause
    jonpvandermause authored Oct 21, 2021
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  8. try cloning the master branch of lammps

    @jonpvandermause
    jonpvandermause authored Oct 21, 2021
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  9. clean up sgp tests

    @jonpvandermause
    jonpvandermause committed Oct 21, 2021
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  10. start lammps tests

    @jonpvandermause
    jonpvandermause committed Oct 21, 2021
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  11. start lammps tests

    @jonpvandermause
    jonpvandermause committed Oct 21, 2021
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Commits on Oct 22, 2021

  1. coalescence single_bond, B2 scratch level threshold

    @anjohan
    anjohan committed Oct 22, 2021
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  2. remove overhead from copying beta matrices inside each parallel_for

    @anjohan
    anjohan committed Oct 22, 2021
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  3. set lmp environment variable during build

    @jonpvandermause
    jonpvandermause authored Oct 22, 2021
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  4. add lammps test

    @jonpvandermause
    jonpvandermause committed Oct 22, 2021
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  5. Merge branch 'master' of https://github.com/mir-group/ace

    @jonpvandermause
    jonpvandermause committed Oct 22, 2021
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  6. move lmp definition

    @jonpvandermause
    jonpvandermause authored Oct 22, 2021
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  7. add export

    @jonpvandermause
    jonpvandermause authored Oct 22, 2021
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  8. try speeding up lammps compilation

    @jonpvandermause
    jonpvandermause authored Oct 22, 2021
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Commits on Oct 23, 2021

  1. add deepcopy to mean_efs to prevent memory accumulation

    @YuuuXie
    YuuuXie committed Oct 23, 2021
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Commits on Oct 25, 2021

  1. add batching of scratch B2

    @anjohan
    anjohan committed Oct 25, 2021
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Commits on Oct 26, 2021

  1. debugging batching memory

    @anjohan
    anjohan committed Oct 26, 2021
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  2. merge master

    @anjohan
    anjohan committed Oct 26, 2021
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  3. update install and debug scripts

    @anjohan
    anjohan committed Oct 26, 2021
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Commits on Oct 27, 2021

  1. clean output

    @anjohan
    anjohan committed Oct 27, 2021
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  2. make per-batch short neigh list for reduced memory usage

    @anjohan
    anjohan committed Oct 27, 2021
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Commits on Oct 28, 2021

  1. Merge pull request #24 from mir-group/fix_mem_calc 

    add deepcopy to mean_efs to prevent memory accumulation
    @jonpvandermause
    jonpvandermause authored Oct 28, 2021
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  2. fix from file method in sgp calculator

    @jonpvandermause
    jonpvandermause committed Oct 28, 2021
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  3. Merge branch 'master' of https://github.com/mir-group/ace

    @jonpvandermause
    jonpvandermause committed Oct 28, 2021
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  4. most accurate memory estimates, reverting to simple MAXMEM

    @anjohan
    anjohan committed Oct 28, 2021
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  5. revert to basic batch size calulation, use e.g. MAXMEM=1 for large sy… 

    …stems. 90M/GPU.
    @anjohan
    anjohan committed Oct 28, 2021
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Commits on Nov 2, 2021

  1. add parser

    @jonpvandermause
    jonpvandermause committed Nov 2, 2021
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  2. adjust file names

    @jonpvandermause
    jonpvandermause committed Nov 2, 2021
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  3. add outfile parser

    @jonpvandermause
    jonpvandermause committed Nov 2, 2021
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Commits on Nov 3, 2021

  1. append atom list

    @jonpvandermause
    jonpvandermause committed Nov 3, 2021
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Commits on Nov 5, 2021

  1. add lammps compilation instructions to the readme

    @jonpvandermause
    jonpvandermause authored Nov 5, 2021
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  2. add comparison benchmark script

    @anjohan
    anjohan committed Nov 5, 2021
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Commits on Nov 8, 2021

  1. add readme

    @anjohan
    anjohan committed Nov 8, 2021
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  2. update readme

    @anjohan
    anjohan committed Nov 8, 2021
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  3. add eigen notes

    @anjohan
    anjohan committed Nov 8, 2021
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  4. add eigen notes

    @anjohan
    anjohan committed Nov 8, 2021
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  5. Merge remote-tracking branch 'origin' into splitkokkos

    @anjohan
    anjohan committed Nov 8, 2021
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  6. attempt at updating docs with link

    @anjohan
    anjohan committed Nov 8, 2021
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  7. attempt to update lammps test with OpenMP kokkos

    @anjohan
    anjohan committed Nov 8, 2021
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  8. split steps

    @anjohan
    anjohan committed Nov 8, 2021
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  9. change maxmem default and document it

    @anjohan
    anjohan committed Nov 8, 2021
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  10. update main README

    @anjohan
    anjohan committed Nov 8, 2021
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Commits on Nov 11, 2021

  1. write L_inv and sparse_descriptors for lamps

    @YuuuXie
    YuuuXie committed Nov 11, 2021
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  2. split B2_descriptors and computation of u and energy

    @YuuuXie
    YuuuXie committed Nov 11, 2021
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  3. add reading L_inv & sparse descriptors

    @YuuuXie
    YuuuXie committed Nov 11, 2021
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  4. allow both using mapping or using sgp

    @YuuuXie
    YuuuXie committed Nov 11, 2021
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Commits on Nov 12, 2021

  1. pass unit test

    @YuuuXie
    YuuuXie committed Nov 12, 2021
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Commits on Nov 13, 2021

  1. add multiple species-types combinations to unit tests

    @YuuuXie
    YuuuXie committed Nov 13, 2021
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  2. rm print flags

    @YuuuXie
    YuuuXie committed Nov 13, 2021
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  3. add unit tests for both mapping and sgp var

    @YuuuXie
    YuuuXie committed Nov 13, 2021
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Commits on Nov 15, 2021

  1. check is get spin polarized is in sgp dict before popping

    @jonpvandermause
    jonpvandermause committed Nov 15, 2021
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  2. specify googletest version

    @jonpvandermause
    jonpvandermause committed Nov 15, 2021
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Commits on Nov 17, 2021

  1. write hyps & fix line break

    @YuuuXie
    YuuuXie committed Nov 17, 2021
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  2. normalize variance & add sign

    @YuuuXie
    YuuuXie committed Nov 17, 2021
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  3. divide abs(sig) in gp stds

    @YuuuXie
    YuuuXie committed Nov 17, 2021
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  4. fix unit tests with normalized varianc

    @YuuuXie
    YuuuXie committed Nov 17, 2021
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  5. fix MPI_Bcast of hyps

    @YuuuXie
    YuuuXie committed Nov 17, 2021
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Commits on Nov 18, 2021

  1. Update README.md

    @jonpvandermause
    jonpvandermause authored Nov 18, 2021
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  2. Merge branch 'master' into splitkokkos

    @jonpvandermause
    jonpvandermause authored Nov 18, 2021
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  3. Merge pull request #26 from mir-group/splitkokkos 

    Add GPU acceleration to the LAMMPS plugin through Kokkos
    @jonpvandermause
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Commits on Nov 28, 2021

  1. update version

    @jonpvandermause
    jonpvandermause committed Nov 28, 2021
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Commits on Dec 8, 2021

  1. add compute to lammps in github action

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  2. merge with master

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  3. increase tol

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  4. implemented multiple cutoffs for kokkos

    @anjohan
    anjohan committed Dec 8, 2021
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  5. Merge pull request #28 from mir-group/kkmulticut 

    Implemented multiple cutoffs for kokkos
    @anjohan
    anjohan authored Dec 8, 2021
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  6. add compute_likelihood_gradient_stable

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  7. solve conflict

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  8. add Kuu_grad Kuf_grad

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  9. match datafit_grad

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  10. match complexity_grad

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  11. fix multiple kernel grad

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  12. datafit grad over noise

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  13. complexity grad over noise

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  14. add pybinding to compute_grad_stable

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    YuuuXie committed Dec 8, 2021
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  15. solve conflict

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    YuuuXie committed Dec 8, 2021
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  16. add KnK

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    YuuuXie committed Dec 8, 2021
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  17. add precompute KnK

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    YuuuXie committed Dec 8, 2021
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  18. rm diag

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  19. rm Kuu_grad Kuf_grad for speedup

    @YuuuXie
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  20. change train() for precomputed kern matr

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  21. solve conflict

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  22. call child Kuf_grad Kuu_grad

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  23. remove comments

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  24. change test parameters

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  25. fix bug: KnK

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  26. solve conflict

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  27. add test match like_grad_stable & like_grad

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  28. fix kernels[i]->Kuu_grad & Kuf_grad

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  29. fix a small bug of KnK matrix size

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  30. fix compilation issue

    @YuuuXie
    YuuuXie committed Dec 8, 2021
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  31. add version number

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Commits on Dec 9, 2021

  1. fix unit test with atom_indices

    @YuuuXie
    YuuuXie committed Dec 9, 2021
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  2. Merge branch 'lmp_sgp_var' of github.com:mir-group/flare_pp into like… 

    …grad
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  3. Merge pull request #27 from mir-group/lmp_sgp_var 

    Implement sparse gp variance in lammps
    @YuuuXie
    YuuuXie authored Dec 9, 2021
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  4. Merge pull request #29 from mir-group/likegrad 

    likelihood gradient acceleration computing from Sigma matrix
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Commits on Dec 13, 2021

  1. write linear mapping coeffs

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Commits on Dec 14, 2021

  1. add linear map to lammps

    @YuuuXie
    YuuuXie committed Dec 14, 2021
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  2. fix unit test

    @YuuuXie
    YuuuXie committed Dec 14, 2021
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  3. another fix

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  4. skip kokkos test for linear map

    @YuuuXie
    YuuuXie committed Dec 14, 2021
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  5. Update setup.py 

    update version number to 0.1.0 since we have new features like Kokkos and both linear and quadratic mapping now.
    @YuuuXie
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  6. Merge pull request #30 from mir-group/linear_map 

    Power=1 linear model
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    YuuuXie authored Dec 14, 2021
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Commits on Dec 15, 2021

  1. add default arg to pybind

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  2. add more tests for power 1 and 2

    @YuuuXie
    YuuuXie committed Dec 15, 2021
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  3. write power as an int

    @YuuuXie
    YuuuXie committed Dec 15, 2021
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  4. Merge github.com:mir-group/flare_pp into linear_map

    @YuuuXie
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Commits on Dec 18, 2021

  1. add build_map

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    YuuuXie committed Dec 18, 2021
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  2. set default arg in pybind

    @YuuuXie
    YuuuXie committed Dec 18, 2021
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  3. add colab tutorial to unit test

    @YuuuXie
    YuuuXie committed Dec 18, 2021
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  4. add test func to test_tutorial

    @YuuuXie
    YuuuXie committed Dec 18, 2021
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  5. enable all powers test for lammps

    @YuuuXie
    YuuuXie committed Dec 18, 2021
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  6. fix directory of tutorial

    @YuuuXie
    YuuuXie committed Dec 18, 2021
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  7. Merge branch 'linear_map' of github.com:mir-group/flare_pp into inter… 

    …face_bugfix
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    YuuuXie committed Dec 18, 2021
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  8. merge linear_map & fix kokkos tests

    @YuuuXie
    YuuuXie committed Dec 18, 2021
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  9. Merge pull request #32 from mir-group/linear_map 

    Linear map: add some unit tests
    @YuuuXie
    YuuuXie authored Dec 18, 2021
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  10. Merge pull request #33 from mir-group/interface_bugfix 

    Interface bugfix
    @YuuuXie
    YuuuXie authored Dec 18, 2021
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  11. add __deepcopy__ to sgp and sgp_calc

    @YuuuXie
    YuuuXie committed Dec 18, 2021
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  12. Merge branch 'master' of github.com:mir-group/flare_pp into calc_inte… 

    …rface
    @YuuuXie
    YuuuXie committed Dec 18, 2021
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Commits on Dec 22, 2021

  1. Update README.md

    @jonpvandermause
    jonpvandermause authored Dec 22, 2021
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Commits on Dec 23, 2021

  1. Update MANIFEST.in

    @jonpvandermause
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  2. Update setup.py

    @jonpvandermause
    jonpvandermause authored Dec 23, 2021
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  3. Update README.md

    @jonpvandermause
    jonpvandermause authored Dec 23, 2021
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  4. Update README.md

    @jonpvandermause
    jonpvandermause authored Dec 23, 2021
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  5. Update README.md

    @jonpvandermause
    jonpvandermause authored Dec 23, 2021
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  6. Update README.md

    @jonpvandermause
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  7. Update README.md

    @jonpvandermause
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  8. Update README.md

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Commits on Dec 27, 2021

  1. add class name to dict

    @YuuuXie
    YuuuXie committed Dec 27, 2021
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  2. Merge github.com:mir-group/flare_pp into calc_interface

    @YuuuXie
    YuuuXie committed Dec 27, 2021
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Commits on Dec 28, 2021

  1. add multicutoff to compute_stds

    @YuuuXie
    YuuuXie committed Dec 28, 2021
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  2. add multiple cutoff to unit tests

    @YuuuXie
    YuuuXie committed Dec 28, 2021
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  3. update version number to 0.1.2

    @YuuuXie
    YuuuXie committed Dec 28, 2021
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Commits on Dec 29, 2021

  1. update related articles

    @YuuuXie
    YuuuXie committed Dec 29, 2021
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  2. add trouble shooting docs

    @YuuuXie
    YuuuXie committed Dec 29, 2021
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Commits on Jan 2, 2022

  1. detect 0 norm for b2_norm

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  2. detect 0 norm in squared_exponential

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  3. detect when power=1 and norm_dot=0, the force-force kernel has singul… 

    …arity
    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  4. change threshold

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  5. add tests for different kernel types, move to a new file

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  6. add pull request template

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  7. remove time print

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  8. change isnan to other conditions

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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  9. change params

    @YuuuXie
    YuuuXie committed Jan 2, 2022
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Commits on Jan 4, 2022

  1. add single atom energies in calc

    @YuuuXie
    YuuuXie committed Jan 4, 2022
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Commits on Jan 21, 2022

  1. remove nnp directory

    @jonpvandermause
    jonpvandermause committed Jan 21, 2022
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  2. remove scripts directory

    @jonpvandermause
    jonpvandermause committed Jan 21, 2022
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  3. make dev directory

    @jonpvandermause
    jonpvandermause committed Jan 21, 2022
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Commits on Jan 27, 2022

  1. Merge pull request #34 from mir-group/jon/cleanup 

    Jon/cleanup
    @jonpvandermause
    jonpvandermause authored Jan 27, 2022
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Commits on Feb 3, 2022

  1. Merge github.com:mir-group/flare_pp into calc_interface

    @YuuuXie
    YuuuXie committed Feb 3, 2022
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  2. fix lammps unit test

    @YuuuXie
    YuuuXie committed Feb 3, 2022
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  3. Delete PULL_REQUEST_TEMPLATE.md

    @YuuuXie
    YuuuXie authored Feb 3, 2022
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  4. adapt to new flare interface

    @YuuuXie
    YuuuXie committed Feb 3, 2022
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Commits on Feb 4, 2022

  1. add arg use_mapping to allow calling of build_map

    @YuuuXie
    YuuuXie committed Feb 4, 2022
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  2. add Kuu_jitter to as/from_dict

    @YuuuXie
    YuuuXie committed Feb 4, 2022
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Commits on Feb 10, 2022

  1. subtree merge attempt, README not done

    @anjohan
    anjohan committed Feb 10, 2022
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  2. merge flare/development

    @anjohan
    anjohan committed Feb 10, 2022
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Commits on Feb 13, 2022

  1. fix use_mapping

    @YuuuXie
    YuuuXie committed Feb 13, 2022
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  2. Merge branch 'calc_interface' of github.com:mir-group/flare_pp into dev

    @YuuuXie
    YuuuXie committed Feb 13, 2022
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  3. fix input arg

    @YuuuXie
    YuuuXie committed Feb 13, 2022
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  4. Merge branch 'calc_interface' of github.com:mir-group/flare_pp into dev

    @YuuuXie
    YuuuXie committed Feb 13, 2022
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  5. Update faqs.rst

    @jonpvandermause
    jonpvandermause authored Feb 13, 2022
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Commits on Feb 15, 2022

  1. wrap cutoff_matrix extraction into a function

    @YuuuXie
    YuuuXie committed Feb 15, 2022
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  2. Merge branch 'calc_interface' of github.com:mir-group/flare_pp into dev

    @YuuuXie
    YuuuXie committed Feb 15, 2022
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  3. Merge pull request #35 from mir-group/calc_interface 

    SGP calculator & lammps variance multi-cutoff
    @YuuuXie
    YuuuXie authored Feb 15, 2022
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Commits on Feb 17, 2022

  1. add empty threshold for lmp variance

    @YuuuXie
    YuuuXie committed Feb 17, 2022
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  2. Merge branch 'master' of github.com:mir-group/flare_pp into dev

    @YuuuXie
    YuuuXie committed Feb 17, 2022
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Commits on Feb 18, 2022

  1. fix isolated atoms in lammps variance coefficient

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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  2. add isolated atom to unit test

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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  3. add testing isolated atoms

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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  4. Merge branch 'calc_interface' of github.com:mir-group/flare_pp into dev

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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  5. update version to 0.1.3

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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  6. Merge branch 'calc_interface' of github.com:mir-group/flare_pp into dev

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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  7. not add isolated atom to sparse set

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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  8. pull

    @YuuuXie
    YuuuXie committed Feb 18, 2022
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Commits on Feb 19, 2022

  1. fix bug in from_dict

    @YuuuXie
    YuuuXie committed Feb 19, 2022
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Commits on Feb 21, 2022

  1. add 'mpirun -np 2' for lammps test

    @YuuuXie
    YuuuXie committed Feb 21, 2022
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  2. Merge branch 'calc_interface' of github.com:mir-group/flare_pp into dev

    @YuuuXie
    YuuuXie committed Feb 21, 2022
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Commits on Feb 24, 2022

  1. kokkos skip empty descriptor

    @YuuuXie
    YuuuXie committed Feb 24, 2022
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  2. temporarily disable mpirun in unit test

    @YuuuXie
    YuuuXie committed Feb 24, 2022
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  3. relax atol for use_map=True

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    YuuuXie committed Feb 24, 2022
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  4. relax atol for use_map=True

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    YuuuXie committed Feb 24, 2022
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  5. re-arrange isolated atom for kokkos

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    YuuuXie committed Feb 24, 2022
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  6. Merge pull request #38 from mir-group/calc_interface 

    Fix lammps variance for isolated atoms
    @YuuuXie
    YuuuXie authored Feb 24, 2022
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Commits on Feb 25, 2022

  1. Merge branch 'master' of github.com:mir-group/flare_pp into dev

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    YuuuXie committed Feb 25, 2022
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  2. Merge branch 'development' of github.com:mir-group/flare into subtree

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    YuuuXie committed Feb 25, 2022
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  3. subtree pull flare_pp/dev

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    YuuuXie committed Feb 25, 2022
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  4. move flare_pp python modules into flare.bffs.sgp

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    YuuuXie committed Feb 25, 2022
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  5. rm flare_pp in module

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    YuuuXie committed Feb 25, 2022
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  6. change flare_pp to flare.bffs.sgp in unit tests

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    YuuuXie committed Feb 25, 2022
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  7. move parser.py to io

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    YuuuXie committed Feb 25, 2022
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  8. rm flare_pp import module name

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    YuuuXie committed Feb 25, 2022
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  9. Merge branch 'development' of github.com:mir-group/flare into subtree

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    YuuuXie committed Feb 25, 2022
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  10. comment out docs build

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    YuuuXie committed Feb 25, 2022
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  11. merge flare.yaml and flare_pp.yml

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    YuuuXie committed Feb 25, 2022
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  12. uncomment docs build

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    YuuuXie committed Feb 25, 2022
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  13. temporarily disable pair_mgp_kokkos compilation

    @YuuuXie
    YuuuXie committed Feb 25, 2022
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  14. update pytest version

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    YuuuXie committed Feb 25, 2022
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  15. Merge branch 'subtree' of https://github.com/mir-group/flare into sub… 

    …tree
    @YuuuXie
    YuuuXie committed Feb 25, 2022
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Commits on Feb 26, 2022

  1. Merge branch 'development' of github.com:mir-group/flare into subtree

    @YuuuXie
    YuuuXie committed Feb 26, 2022
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  2. Merge branch 'subtree' of github.com:mir-group/flare into subtree

    @YuuuXie
    YuuuXie committed Feb 26, 2022
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Commits on Feb 27, 2022

  1. add manybody to lmp

    @YuuuXie
    YuuuXie committed Feb 27, 2022
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  2. Update README.md

    @YuuuXie
    YuuuXie authored Feb 27, 2022
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  3. add workflow figure

    @YuuuXie
    YuuuXie committed Feb 27, 2022
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  4. Merge branch 'subtree' of https://github.com/mir-group/flare into sub… 

    …tree
    @YuuuXie
    YuuuXie committed Feb 27, 2022
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  5. Update README.md

    @YuuuXie
    YuuuXie authored Feb 27, 2022
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  6. Update README.md

    @YuuuXie
    YuuuXie authored Feb 27, 2022
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  7. update figure

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    YuuuXie committed Feb 27, 2022
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  8. temporarily disable tutorial unit test

    @YuuuXie
    YuuuXie committed Feb 27, 2022
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  9. Merge branch 'subtree' of https://github.com/mir-group/flare into sub… 

    …tree
    @YuuuXie
    YuuuXie committed Feb 27, 2022
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  10. Update flare.yml

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    YuuuXie authored Feb 27, 2022
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  11. temporarily disable tutorial test

    @YuuuXie
    YuuuXie authored Feb 27, 2022
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