Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

[WIP] Development branch with many body feature and energy mapping #162

Merged
merged 375 commits into from
May 14, 2020
Merged

[WIP] Development branch with many body feature and energy mapping #162

merged 375 commits into from
May 14, 2020
This pull request is big! We’re only showing the most recent 250 commits.

Commits on Feb 14, 2020

  1. GPFA should now run with MGP

    @stevetorr
    stevetorr committed Feb 14, 2020
    Configuration menu
    Copy the full SHA
    cc446dc View commit details
    Browse the repository at this point in the history

  2. added a first version of the hyperparameter optimisation for the many… 

    … body kernel
    @AldoGl
    AldoGl committed Feb 14, 2020
    Configuration menu
    Copy the full SHA
    ab355a8 View commit details
    Browse the repository at this point in the history

  3. fix unittest test_gp.py

    @nw13slx
    nw13slx committed Feb 14, 2020
    Configuration menu
    Copy the full SHA
    f49ecab View commit details
    Browse the repository at this point in the history

Commits on Feb 15, 2020

  1. many body kernels grads and merge

    @AldoGl
    AldoGl committed Feb 15, 2020
    Configuration menu
    Copy the full SHA
    12c321e View commit details
    Browse the repository at this point in the history

Commits on Feb 17, 2020

  1. add timer in unit test

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    21f5aac View commit details
    Browse the repository at this point in the history

  2. debugged many body kernel gradient

    @AldoGl
    AldoGl committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    5f176ff View commit details
    Browse the repository at this point in the history

  3. reinserted jit decorators

    @AldoGl
    AldoGl committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    c963b06 View commit details
    Browse the repository at this point in the history

  4. clean up gp_algebra and debug

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    63a00e0 View commit details
    Browse the repository at this point in the history

  5. update mgp with the global variables

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    0a5b0d2 View commit details
    Browse the repository at this point in the history

  6. Changes to GP serialization

    @stevetorr
    stevetorr committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    03c3b4a View commit details
    Browse the repository at this point in the history

  7. Move closer to passing unit tests

    @stevetorr
    stevetorr committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    e15188a View commit details
    Browse the repository at this point in the history

  8. revise mc_sephyps to reduce dictionary operation and improve speed

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    3aa9cfc View commit details
    Browse the repository at this point in the history

  9. clean up and fix argument order

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    b1182a0 View commit details
    Browse the repository at this point in the history

  10. Update vasp_util.py

    @stevetorr
    stevetorr authored Feb 17, 2020
    Configuration menu
    Copy the full SHA
    96e194a View commit details
    Browse the repository at this point in the history

  11. merge helper and util

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    c903d49 View commit details
    Browse the repository at this point in the history

  12. Fix unit test

    @stevetorr
    stevetorr committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    4108a47 View commit details
    Browse the repository at this point in the history

  13. Merge branch 'yu/energy_mgp' of https://github.com/mir-group/flare in… 

    …to yu/energy_mgp
    @stevetorr
    stevetorr committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    5e0f0fb View commit details
    Browse the repository at this point in the history

  14. fix wrong argument for numpy array

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    1cb4ff4 View commit details
    Browse the repository at this point in the history

  15. add notes

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    d4f963b View commit details
    Browse the repository at this point in the history

  16. fix wrong import

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    ae67728 View commit details
    Browse the repository at this point in the history

  17. fix triplemask problem

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    aacee39 View commit details
    Browse the repository at this point in the history

  18. merge with latest update in yu/energy and fix unit test

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    9d398e8 View commit details
    Browse the repository at this point in the history

  19. update argument names in unittest

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    6f0e10b View commit details
    Browse the repository at this point in the history

  20. fix energy vector bug

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    013a236 View commit details
    Browse the repository at this point in the history

  21. change the tolerance for isclose

    @nw13slx
    nw13slx committed Feb 17, 2020
    Configuration menu
    Copy the full SHA
    842b7e0 View commit details
    Browse the repository at this point in the history

Commits on Feb 18, 2020

  1. fix test error. shorten mgp_unit test

    @nw13slx
    nw13slx committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    9bfaa8d View commit details
    Browse the repository at this point in the history

  2. Merge branch 'master' of github.com:mir-group/flare into features/lix… 

    …in/share_memory

Conflicts:
	flare/ase/otf_md.py
	flare/dft_interface/vasp_util.py
	tests/test_ase_setup/test_otf.py
    @nw13slx
    nw13slx committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    5cc5d48 View commit details
    Browse the repository at this point in the history

  3. fix the test set by setting random number seed

    @nw13slx
    nw13slx committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    8f087f2 View commit details
    Browse the repository at this point in the history

  4. change n_cpus

    @YuuuXie
    YuuuXie committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    e9bbd49 View commit details
    Browse the repository at this point in the history

  5. add update for mgp_en

    @YuuuXie
    YuuuXie committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    0888973 View commit details
    Browse the repository at this point in the history

  6. fix merge conflict

    @nw13slx
    nw13slx committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    3afe5da View commit details
    Browse the repository at this point in the history

  7. add update

    @YuuuXie
    YuuuXie committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    d976542 View commit details
    Browse the repository at this point in the history

  8. small cleaning

    @YuuuXie
    YuuuXie committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    631cd60 View commit details
    Browse the repository at this point in the history

  9. Merge pull request #141 from mir-group/features/lixin/share_memory 

    merge features/lixin/share_memory to yu/energy_mgp
    @YuuuXie
    YuuuXie authored Feb 18, 2020
    Configuration menu
    Copy the full SHA
    064761f View commit details
    Browse the repository at this point in the history

  10. move write_2/3_body into the sub-classes

    @YuuuXie
    YuuuXie committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    dd863e9 View commit details
    Browse the repository at this point in the history

  11. Update docstring for spec mask

    @stevetorr
    stevetorr authored Feb 18, 2020
    Configuration menu
    Copy the full SHA
    416a173 View commit details
    Browse the repository at this point in the history

  12. Changed bond map writing convention

    @stevetorr
    stevetorr committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    67c984e View commit details
    Browse the repository at this point in the history

  13. Merge branch 'yu/energy_mgp' of https://github.com/mir-group/flare in… 

    …to yu/energy_mgp
    @stevetorr
    stevetorr committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    81c5f88 View commit details
    Browse the repository at this point in the history

  14. OTF now has write_model flag

    @stevetorr
    stevetorr committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    a5624df View commit details
    Browse the repository at this point in the history

  15. merge master

    @YuuuXie
    YuuuXie committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    1134f3d View commit details
    Browse the repository at this point in the history

  16. Added force energy many-body kernels 

    Plus some comment update
    @ClaudioZeni
    ClaudioZeni committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    5a964f6 View commit details
    Browse the repository at this point in the history

  17. added force energy many body test

    @ClaudioZeni
    ClaudioZeni committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    c7e3b5f View commit details
    Browse the repository at this point in the history

  18. initial version f many body mc kernels

    @AldoGl
    AldoGl committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    6e2bb11 View commit details
    Browse the repository at this point in the history

  19. Fix logic (mirroring master)

    @stevetorr
    stevetorr authored Feb 18, 2020
    Configuration menu
    Copy the full SHA
    1bcb377 View commit details
    Browse the repository at this point in the history

  20. Update vasp_util.py

    @stevetorr
    stevetorr authored Feb 18, 2020
    Configuration menu
    Copy the full SHA
    1d97ceb View commit details
    Browse the repository at this point in the history

  21. Added 2+3+many single species force energy and energy kernels

    @ClaudioZeni
    ClaudioZeni committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    749dd87 View commit details
    Browse the repository at this point in the history

  22. Added many-body to str_to_kernel

    @ClaudioZeni
    ClaudioZeni committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    b130d2f View commit details
    Browse the repository at this point in the history

  23. Merge branch 'yu/energy_mgp' of https://github.com/mir-group/flare in… 

    …to yu/energy_mgp
    @YuuuXie
    YuuuXie committed Feb 18, 2020
    Configuration menu
    Copy the full SHA
    dda6561 View commit details
    Browse the repository at this point in the history

Commits on Feb 19, 2020

  1. split into parts

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    295ccaa View commit details
    Browse the repository at this point in the history

  2. merge master

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    3286f78 View commit details
    Browse the repository at this point in the history

  3. merge yu/energy_mgp

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    e1468ac View commit details
    Browse the repository at this point in the history

  4. Merge branch 'yu/energy_mgp' of https://github.com/mir-group/flare in… 

    …to development
    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    ea8ec8b View commit details
    Browse the repository at this point in the history

  5. merge yu/energy_mgp

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    85054f7 View commit details
    Browse the repository at this point in the history

  6. merge fix

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    402cdf8 View commit details
    Browse the repository at this point in the history

  7. update

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    406a554 View commit details
    Browse the repository at this point in the history

  8. add notes for kernels/utils

    @nw13slx
    nw13slx committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    7438da1 View commit details
    Browse the repository at this point in the history

  9. Merge branch 'development' of github.com:mir-group/flare into develop… 

    …ment
    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    b059393 View commit details
    Browse the repository at this point in the history

  10. 2+3+mb

    @AldoGl
    AldoGl committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    f3a02cf View commit details
    Browse the repository at this point in the history

  11. Merge branch 'mb_simple' of github.com:mir-group/flare into mb_simple

    @AldoGl
    AldoGl committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    cc93c2d View commit details
    Browse the repository at this point in the history

  12. Updated env to take into account species of neighbours of neighbours

    @ClaudioZeni
    ClaudioZeni committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    ca4ec88 View commit details
    Browse the repository at this point in the history

  13. re-write test_stress file

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    9c65008 View commit details
    Browse the repository at this point in the history

  14. re-write test_stress file

    @YuuuXie
    YuuuXie committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    eaf4ffc View commit details
    Browse the repository at this point in the history

  15. Updated many-body multi species kernel

    @ClaudioZeni
    ClaudioZeni committed Feb 19, 2020
    Configuration menu
    Copy the full SHA
    547783b View commit details
    Browse the repository at this point in the history

Commits on Feb 20, 2020

  1. cleaned up ase unit test, shorten the time

    @YuuuXie
    YuuuXie committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    0c3faaf View commit details
    Browse the repository at this point in the history

  2. IMPORTANT! Removed r0 hyperparameter and changed descriptor to coordi… 

    …nation
    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    5faa5f1 View commit details
    Browse the repository at this point in the history

  3. changed tests removing r0 hyperparameter

    @AldoGl
    AldoGl committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    16262c4 View commit details
    Browse the repository at this point in the history

  4. fix import fake_gp

    @YuuuXie
    YuuuXie committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    c724788 View commit details
    Browse the repository at this point in the history

  5. Added many-body energy and bugfix

    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    ef19fc6 View commit details
    Browse the repository at this point in the history

  6. added tests and mb mc kernel grad

    @AldoGl
    AldoGl committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    ae54c98 View commit details
    Browse the repository at this point in the history

  7. merge

    @AldoGl
    AldoGl committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    d7ef0f7 View commit details
    Browse the repository at this point in the history

  8. merge

    @AldoGl
    AldoGl committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    e40b888 View commit details
    Browse the repository at this point in the history

  9. Bugfix

    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    b5447a2 View commit details
    Browse the repository at this point in the history

  10. Added comments

    @stevetorr
    stevetorr committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    09df4aa View commit details
    Browse the repository at this point in the history

  11. Merge branch 'development' of https://github.com/mir-group/flare into… 

    … development
    @stevetorr
    stevetorr committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    4911efa View commit details
    Browse the repository at this point in the history

  12. smallbugfix

    @AldoGl
    AldoGl committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    743727b View commit details
    Browse the repository at this point in the history

  13. add import subprocess

    @YuuuXie
    YuuuXie committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    5f155ca View commit details
    Browse the repository at this point in the history

  14. change flare_calc to dict

    @YuuuXie
    YuuuXie committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    93c7b09 View commit details
    Browse the repository at this point in the history

  15. disable 'update'

    @YuuuXie
    YuuuXie committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    83176ab View commit details
    Browse the repository at this point in the history

  16. Bugfix

    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    2ceae62 View commit details
    Browse the repository at this point in the history

  17. Bugfix

    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    7347a53 View commit details
    Browse the repository at this point in the history

  18. small change

    @AldoGl
    AldoGl committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    4fe9bf9 View commit details
    Browse the repository at this point in the history

  19. re-added jit decorator

    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    e64d904 View commit details
    Browse the repository at this point in the history

  20. Added force-energy many body kernel with test

    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    b54a062 View commit details
    Browse the repository at this point in the history

  21. Added 2+3+many energy and force-energy wrappers

    @ClaudioZeni
    ClaudioZeni committed Feb 20, 2020
    Configuration menu
    Copy the full SHA
    6ad5f88 View commit details
    Browse the repository at this point in the history

Commits on Feb 21, 2020

  1. Added comments to many-body functions

    @ClaudioZeni
    ClaudioZeni committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    6770855 View commit details
    Browse the repository at this point in the history

  2. Updated function comments many-body

    @ClaudioZeni
    ClaudioZeni committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    5a66be0 View commit details
    Browse the repository at this point in the history

  3. Improved comments for mb_env

    @ClaudioZeni
    ClaudioZeni committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    d52af9c View commit details
    Browse the repository at this point in the history

  4. Merge branch 'mb_simple' of github.com:mir-group/flare into merge/mc_… 

    …simple+development

Conflicts:
	.gitignore
	flare/kernels/kernels.py
	flare/mc_simple.py
	tests/test_kernels.py
	tests/test_mc_kernel.py
    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    9fb7ab2 View commit details
    Browse the repository at this point in the history

  5. update utils for manybody kernels

    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    9a0e66f View commit details
    Browse the repository at this point in the history

  6. add unit test for stk

    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    6a1bcbc View commit details
    Browse the repository at this point in the history

  7. Cleaned up many body integration in kernels and mc_simple 

    Also included str_to_kernel references
    @ClaudioZeni
    ClaudioZeni committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    c26c247 View commit details
    Browse the repository at this point in the history

  8. resolve conflict test_mc_mb_kernel.py

    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    5169a5a View commit details
    Browse the repository at this point in the history

  9. Merge branch 'merge/mc_simple+development' of github.com:mir-group/fl… 

    …are into merge/mc_simple+development
    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    dd67a44 View commit details
    Browse the repository at this point in the history

  10. fix return error

    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    776e07c View commit details
    Browse the repository at this point in the history

  11. Merged many-body single component kernel tests

    @ClaudioZeni
    ClaudioZeni committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    fa3f572 View commit details
    Browse the repository at this point in the history

  12. Merge remote-tracking branch 'origin/merge/mc_simple+development' int… 

    …o merge/mc_simple+development
    @ClaudioZeni
    ClaudioZeni committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    e5ec877 View commit details
    Browse the repository at this point in the history

  13. add the manybody string

    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    8292666 View commit details
    Browse the repository at this point in the history

  14. Merge branch 'merge/mc_simple+development' of github.com:mir-group/fl… 

    …are into merge/mc_simple+development
    @nw13slx
    nw13slx committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    cdca8c1 View commit details
    Browse the repository at this point in the history

  15. total stress divided by volume

    @YuuuXie
    YuuuXie committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    59c5a0a View commit details
    Browse the repository at this point in the history

  16. train set saved to _global when gp loaded from_dict

    @YuuuXie
    YuuuXie committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    29253dd View commit details
    Browse the repository at this point in the history

  17. change stress order to match ASE lmp calculator

    @YuuuXie
    YuuuXie committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    e124396 View commit details
    Browse the repository at this point in the history

  18. add pbc for to_ase_atoms

    @YuuuXie
    YuuuXie committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    cba7558 View commit details
    Browse the repository at this point in the history

  19. change test_stress to test_lmp

    @YuuuXie
    YuuuXie committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    c6263a7 View commit details
    Browse the repository at this point in the history

  20. Microbugfix

    @ClaudioZeni
    ClaudioZeni committed Feb 21, 2020
    Configuration menu
    Copy the full SHA
    94a1921 View commit details
    Browse the repository at this point in the history

Commits on Feb 22, 2020

  1. Added to_xyz methods to struc

    @stevetorr
    stevetorr committed Feb 22, 2020
    Configuration menu
    Copy the full SHA
    1e5bb73 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'development' of https://github.com/mir-group/flare into… 

    … development
    @stevetorr
    stevetorr committed Feb 22, 2020
    Configuration menu
    Copy the full SHA
    4ba4788 View commit details
    Browse the repository at this point in the history

Commits on Feb 23, 2020

  1. fix bug

    @YuuuXie
    YuuuXie committed Feb 23, 2020
    Configuration menu
    Copy the full SHA
    482834c View commit details
    Browse the repository at this point in the history

  2. rm tmp dir

    @YuuuXie
    YuuuXie committed Feb 23, 2020
    Configuration menu
    Copy the full SHA
    08a9aba View commit details
    Browse the repository at this point in the history

Commits on Feb 24, 2020

  1. fixed a bug in the many body many species kernel and gradient, genera… 

    …lised unit tests
    @AldoGl
    AldoGl committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    e7141fa View commit details
    Browse the repository at this point in the history

  2. Merge branch 'merge/mc_simple+development' of github.com:mir-group/fl… 

    …are into merge/mc_simple+development
    @AldoGl
    AldoGl committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    85b49fd View commit details
    Browse the repository at this point in the history

  3. minor change for the interface

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    9611c36 View commit details
    Browse the repository at this point in the history

  4. Merge branch 'merge/mc_simple+development' of github.com:mir-group/fl… 

    …are into merge/mc_simple+development
    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    b5196e1 View commit details
    Browse the repository at this point in the history

  5. fix an import error in test_ase_setup/test_stress.py and a bug in nor… 

    …mal kernel test
    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    c65a90b View commit details
    Browse the repository at this point in the history

  6. merge with latest development branch

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    9337b50 View commit details
    Browse the repository at this point in the history

  7. add mb in the force_en unit test

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    0d15f81 View commit details
    Browse the repository at this point in the history

  8. debug travis

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    0c6c986 View commit details
    Browse the repository at this point in the history

  9. debug travis

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    ebfdb39 View commit details
    Browse the repository at this point in the history

  10. solve import error

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    8d9e20b View commit details
    Browse the repository at this point in the history

  11. add many body in gp test

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    9e6094b View commit details
    Browse the repository at this point in the history

  12. travis debug

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    6b767b7 View commit details
    Browse the repository at this point in the history

  13. update env as_dict

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    221e64b View commit details
    Browse the repository at this point in the history

  14. trying to fix the env as dict bug.

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    0823b49 View commit details
    Browse the repository at this point in the history

  15. fix the env as dict bug.

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    054c986 View commit details
    Browse the repository at this point in the history

  16. fix conflict

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    e063d35 View commit details
    Browse the repository at this point in the history

  17. remove wrong print lines

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    45417ed View commit details
    Browse the repository at this point in the history

  18. fix glob import error

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    e927ec0 View commit details
    Browse the repository at this point in the history

  19. revise test file to accomondate change of env cutoff

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    3d5a8b9 View commit details
    Browse the repository at this point in the history

  20. fix conflict between the function name and variable name of all_ase_calc

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    94547df View commit details
    Browse the repository at this point in the history

  21. fix mc_mb_kernel bug

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    33f57d4 View commit details
    Browse the repository at this point in the history

  22. reverser all_ase_calc change

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    0abf685 View commit details
    Browse the repository at this point in the history

  23. use absolute path for lmp so the fail in test_lmp does not affect oth… 

    …er tests
    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    e89665f View commit details
    Browse the repository at this point in the history

  24. fix test environment error by shrinking the cutoffs

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    aa82d75 View commit details
    Browse the repository at this point in the history

  25. fix folder remove errors

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    23652de View commit details
    Browse the repository at this point in the history

  26. add tmp dir

    @YuuuXie
    YuuuXie committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    245cd67 View commit details
    Browse the repository at this point in the history

  27. Merge branch 'development' into merge/mc_simple+development

    @YuuuXie
    YuuuXie authored Feb 24, 2020
    Configuration menu
    Copy the full SHA
    5255b87 View commit details
    Browse the repository at this point in the history

  28. make function blend in the many body

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    9cd91c1 View commit details
    Browse the repository at this point in the history

  29. change arguments

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    92440a5 View commit details
    Browse the repository at this point in the history

  30. update gp assert

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    2980f80 View commit details
    Browse the repository at this point in the history

  31. add strings

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    ef0fddb View commit details
    Browse the repository at this point in the history

  32. fix bugs and add unittest for mc_sephyps with many body kernels

    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    d95d909 View commit details
    Browse the repository at this point in the history

  33. Merge branch 'merge/mc_simple+development' of github.com:mir-group/fl… 

    …are into merge/mc_simple+development
    @nw13slx
    nw13slx committed Feb 24, 2020
    Configuration menu
    Copy the full SHA
    759d50e View commit details
    Browse the repository at this point in the history

Commits on Feb 25, 2020

  1. corrected many body cutoff in 2+3+many mc kernels

    @AldoGl
    AldoGl committed Feb 25, 2020
    Configuration menu
    Copy the full SHA
    c3d3f9a View commit details
    Browse the repository at this point in the history

  2. improved many-body multispecies kernel tests

    @AldoGl
    AldoGl committed Feb 25, 2020
    Configuration menu
    Copy the full SHA
    dc940ee View commit details
    Browse the repository at this point in the history

  3. move the initialization statement up

    @nw13slx
    nw13slx committed Feb 25, 2020
    Configuration menu
    Copy the full SHA
    a30fe6d View commit details
    Browse the repository at this point in the history

  4. Merge pull request #146 from mir-group/merge/mc_simple+development 

    Merge/mc simple+development
    @nw13slx
    nw13slx authored Feb 25, 2020
    Configuration menu
    Copy the full SHA
    a83a2e7 View commit details
    Browse the repository at this point in the history

  5. enlarge the random structure

    @YuuuXie
    YuuuXie committed Feb 25, 2020
    Configuration menu
    Copy the full SHA
    486fa11 View commit details
    Browse the repository at this point in the history

  6. enlarge the cell

    @YuuuXie
    YuuuXie committed Feb 25, 2020
    Configuration menu
    Copy the full SHA
    8ec9ad2 View commit details
    Browse the repository at this point in the history

  7. Merge branch 'development' of github.com:mir-group/flare into develop… 

    …ment
    @YuuuXie
    YuuuXie committed Feb 25, 2020
    Configuration menu
    Copy the full SHA
    25739a3 View commit details
    Browse the repository at this point in the history

Commits on Feb 27, 2020

  1. merge master

    @YuuuXie
    YuuuXie committed Feb 27, 2020
    Configuration menu
    Copy the full SHA
    6f7a7a7 View commit details
    Browse the repository at this point in the history

  2. merge master

    @YuuuXie
    YuuuXie committed Feb 27, 2020
    Configuration menu
    Copy the full SHA
    d20dd91 View commit details
    Browse the repository at this point in the history

  3. fix merge conflict

    @YuuuXie
    YuuuXie committed Feb 27, 2020
    Configuration menu
    Copy the full SHA
    e17e271 View commit details
    Browse the repository at this point in the history

  4. change back to small random struc

    @YuuuXie
    YuuuXie committed Feb 27, 2020
    Configuration menu
    Copy the full SHA
    8550948 View commit details
    Browse the repository at this point in the history

Commits on Mar 13, 2020

  1. enhance ase otf

    @YuuuXie
    YuuuXie committed Mar 13, 2020
    Configuration menu
    Copy the full SHA
    d7592aa View commit details
    Browse the repository at this point in the history

  2. fix conflict with master

    @YuuuXie
    YuuuXie committed Mar 13, 2020
    Configuration menu
    Copy the full SHA
    34b32ea View commit details
    Browse the repository at this point in the history

  3. solve gp conflict

    @nw13slx
    nw13slx committed Mar 13, 2020
    Configuration menu
    Copy the full SHA
    2d2deea View commit details
    Browse the repository at this point in the history

  4. fix gp_algebra conflict

    @nw13slx
    nw13slx committed Mar 13, 2020
    Configuration menu
    Copy the full SHA
    10bf427 View commit details
    Browse the repository at this point in the history

  5. remove tree in the travis setting

    @nw13slx
    nw13slx committed Mar 13, 2020
    Configuration menu
    Copy the full SHA
    4a5288f View commit details
    Browse the repository at this point in the history

Commits on Mar 14, 2020

  1. remove kernel kernel_grad from tutorials

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    dcf65f5 View commit details
    Browse the repository at this point in the history

  2. split the helper functions and the sc kernel to two files

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    c7af617 View commit details
    Browse the repository at this point in the history

  3. revise the document

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    578b2a5 View commit details
    Browse the repository at this point in the history

  4. change kernels to sc

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    3dbaba1 View commit details
    Browse the repository at this point in the history

  5. fix the import error

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    ea03754 View commit details
    Browse the repository at this point in the history

  6. fix more import errors...

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    c85ec0b View commit details
    Browse the repository at this point in the history

  7. update otf parse with kernel_name

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    13948d7 View commit details
    Browse the repository at this point in the history

  8. add DeprecationWarning

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    4348073 View commit details
    Browse the repository at this point in the history

  9. update ase logger and parse_ase_otf with kernel_name

    @nw13slx
    nw13slx committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    58f5cea View commit details
    Browse the repository at this point in the history

  10. add n_cpus to mgp args & fix small bugs

    @YuuuXie
    YuuuXie committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    ee2bdfb View commit details
    Browse the repository at this point in the history

  11. fix syntax

    @YuuuXie
    YuuuXie committed Mar 14, 2020
    Configuration menu
    Copy the full SHA
    ce4175d View commit details
    Browse the repository at this point in the history

Commits on Mar 15, 2020

  1. GP can check L alpha with empty training set now

    @stevetorr
    stevetorr committed Mar 15, 2020
    Configuration menu
    Copy the full SHA
    1a43c44 View commit details
    Browse the repository at this point in the history

Commits on Mar 18, 2020

  1. remove the repeated mgp_en block. and formated a couple output lines … 

    …in gpfa
    @nw13slx
    nw13slx committed Mar 18, 2020
    Configuration menu
    Copy the full SHA
    1175dbc View commit details
    Browse the repository at this point in the history

  2. add notimplement error for update in mgp_en

    @nw13slx
    nw13slx committed Mar 18, 2020
    Configuration menu
    Copy the full SHA
    f8a4545 View commit details
    Browse the repository at this point in the history

  3. load large kymat from external npy in from_file

    @nw13slx
    nw13slx committed Mar 18, 2020
    Configuration menu
    Copy the full SHA
    ee5ddac View commit details
    Browse the repository at this point in the history

  4. revise the runtimeerror to warning as stevetorr suggested.

    @nw13slx
    nw13slx committed Mar 18, 2020
    Configuration menu
    Copy the full SHA
    7725523 View commit details
    Browse the repository at this point in the history

Commits on Mar 19, 2020

  1. Printed hyps are now easier to read, copy+paste

    Steven Torrisi committed Mar 19, 2020
    Configuration menu
    Copy the full SHA
    968aa78 View commit details
    Browse the repository at this point in the history

  2. Fixed broken unit test, bug in serialization

    Steven Torrisi committed Mar 19, 2020
    Configuration menu
    Copy the full SHA
    d818704 View commit details
    Browse the repository at this point in the history

  3. Added safety catch to GP

    @stevetorr
    stevetorr committed Mar 19, 2020
    Configuration menu
    Copy the full SHA
    4b31d49 View commit details
    Browse the repository at this point in the history

  4. Merge branch 'development' of https://github.com/mir-group/flare into… 

    … development
    @stevetorr
    stevetorr committed Mar 19, 2020
    Configuration menu
    Copy the full SHA
    bc3e293 View commit details
    Browse the repository at this point in the history

  5. Added from_file method to structure

    @stevetorr
    stevetorr committed Mar 19, 2020
    Configuration menu
    Copy the full SHA
    f06abf5 View commit details
    Browse the repository at this point in the history

  6. Added more compatibility for from_file

    @stevetorr
    stevetorr committed Mar 19, 2020
    Configuration menu
    Copy the full SHA
    29309f0 View commit details
    Browse the repository at this point in the history

  7. Fix minor bug in struc

    @stevetorr
    stevetorr committed Mar 19, 2020
    Configuration menu
    Copy the full SHA
    acb65c3 View commit details
    Browse the repository at this point in the history

Commits on Mar 21, 2020

  1. Improved output for GPFA and added GP statistics method

    @stevetorr
    stevetorr committed Mar 21, 2020
    Configuration menu
    Copy the full SHA
    9bcb9ff View commit details
    Browse the repository at this point in the history

  2. Added GP statistics line to header of GPFA

    @stevetorr
    stevetorr committed Mar 21, 2020
    Configuration menu
    Copy the full SHA
    801a6e5 View commit details
    Browse the repository at this point in the history

  3. Improved printing of optional values in output.py

    @stevetorr
    stevetorr committed Mar 21, 2020
    Configuration menu
    Copy the full SHA
    61e3f20 View commit details
    Browse the repository at this point in the history

  4. Improve output

    @stevetorr
    stevetorr committed Mar 21, 2020
    Configuration menu
    Copy the full SHA
    b3fea04 View commit details
    Browse the repository at this point in the history

Commits on Mar 25, 2020

  1. Change n_cpu, validate_ratio, checkpoint_interval default behavior

    @stevetorr
    stevetorr authored Mar 25, 2020
    Configuration menu
    Copy the full SHA
    655000f View commit details
    Browse the repository at this point in the history

Commits on Mar 27, 2020

  1. fix bug in printing info for partial optimization

    @nw13slx
    nw13slx committed Mar 27, 2020
    Configuration menu
    Copy the full SHA
    4690295 View commit details
    Browse the repository at this point in the history

  2. Added in_place args to predict functions

    @stevetorr
    stevetorr committed Mar 27, 2020
    Configuration menu
    Copy the full SHA
    b357197 View commit details
    Browse the repository at this point in the history

  3. GPFA is now compatible with new predict functions

    @stevetorr
    stevetorr committed Mar 27, 2020
    Configuration menu
    Copy the full SHA
    d337c33 View commit details
    Browse the repository at this point in the history

  4. Merge branch 'development' of https://github.com/mir-group/flare into… 

    … development
    @stevetorr
    stevetorr committed Mar 27, 2020
    Configuration menu
    Copy the full SHA
    b0ab348 View commit details
    Browse the repository at this point in the history

  5. GPFA verbose 0 now writes no output but models

    @stevetorr
    stevetorr committed Mar 27, 2020
    Configuration menu
    Copy the full SHA
    b45b21d View commit details
    Browse the repository at this point in the history

  6. Update unit tests for MGP with GPFA

    @stevetorr
    stevetorr committed Mar 27, 2020
    Configuration menu
    Copy the full SHA
    c5d6e98 View commit details
    Browse the repository at this point in the history

  7. Update re-reserialization method

    @stevetorr
    stevetorr committed Mar 27, 2020
    Configuration menu
    Copy the full SHA
    b7a0764 View commit details
    Browse the repository at this point in the history

Commits on Apr 1, 2020

  1. Guess hyps used if none passed in

    @stevetorr
    stevetorr committed Apr 1, 2020
    Configuration menu
    Copy the full SHA
    a08af57 View commit details
    Browse the repository at this point in the history

Commits on Apr 3, 2020

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

    …ment
    @nw13slx
    nw13slx committed Apr 3, 2020
    Configuration menu
    Copy the full SHA
    7ec5e27 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'master' of github.com:mir-group/flare into development 

    Conflicts:
	flare/gp.py
    @nw13slx
    nw13slx committed Apr 3, 2020
    Configuration menu
    Copy the full SHA
    4bb95d8 View commit details
    Browse the repository at this point in the history

  3. fix self.par bug

    @nw13slx
    nw13slx committed Apr 3, 2020
    Configuration menu
    Copy the full SHA
    e80b5cf View commit details
    Browse the repository at this point in the history

  4. fix bug in predict.py

    @YuuuXie
    YuuuXie committed Apr 3, 2020
    Configuration menu
    Copy the full SHA
    f6ff650 View commit details
    Browse the repository at this point in the history

  5. change gengrid_inner in update to point to global vairable

    @YuuuXie
    YuuuXie committed Apr 3, 2020
    Configuration menu
    Copy the full SHA
    161e916 View commit details
    Browse the repository at this point in the history

Commits on Apr 4, 2020

  1. fix unit test

    @YuuuXie
    YuuuXie committed Apr 4, 2020
    Configuration menu
    Copy the full SHA
    5c57316 View commit details
    Browse the repository at this point in the history

Commits on Apr 6, 2020

  1. Removes wildcard exception for L-BFGS-B training

    @dmclark17
    dmclark17 committed Apr 6, 2020
    Configuration menu
    Copy the full SHA
    1bdb50f View commit details
    Browse the repository at this point in the history

  2. Merge branch 'master' of github.com:mir-group/flare into development

    @nw13slx
    nw13slx committed Apr 6, 2020
    Configuration menu
    Copy the full SHA
    957ebde View commit details
    Browse the repository at this point in the history

  3. fix doc string and notes for parallelization

    @nw13slx
    nw13slx committed Apr 6, 2020
    Configuration menu
    Copy the full SHA
    336558e View commit details
    Browse the repository at this point in the history

  4. Merge branch 'bug/david/training_exception' of github.com:mir-group/f… 

    …lare into development
    @nw13slx
    nw13slx committed Apr 6, 2020
    Configuration menu
    Copy the full SHA
    3997404 View commit details
    Browse the repository at this point in the history

Commits on Apr 7, 2020

  1. Vasp util can now parse stress-free structures

    @stevetorr
    stevetorr committed Apr 7, 2020
    Configuration menu
    Copy the full SHA
    250c713 View commit details
    Browse the repository at this point in the history

  2. Small comment changes

    @stevetorr
    stevetorr committed Apr 7, 2020
    Configuration menu
    Copy the full SHA
    68ba6e8 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'development' of https://github.com/mir-group/flare into… 

    … development
    @stevetorr
    stevetorr committed Apr 7, 2020
    Configuration menu
    Copy the full SHA
    f0c399e View commit details
    Browse the repository at this point in the history

Commits on Apr 8, 2020

  1. update doc string

    @nw13slx
    nw13slx committed Apr 8, 2020
    Configuration menu
    Copy the full SHA
    86616ec View commit details
    Browse the repository at this point in the history

  2. let the bond array calculation block be a function member.

    @nw13slx
    nw13slx committed Apr 8, 2020
    Configuration menu
    Copy the full SHA
    1ba0aca View commit details
    Browse the repository at this point in the history

  3. fix bug; pass n_cpus and n_sample to Map3body instances

    @nw13slx
    nw13slx committed Apr 8, 2020
    Configuration menu
    Copy the full SHA
    b9b2bbe View commit details
    Browse the repository at this point in the history

  4. Merge branch 'development' of github.com:mir-group/flare into develop… 

    …ment
    @nw13slx
    nw13slx committed Apr 8, 2020
    Configuration menu
    Copy the full SHA
    3a30fe0 View commit details
    Browse the repository at this point in the history

  5. make mc as kernel default

    @nw13slx
    nw13slx committed Apr 8, 2020
    Configuration menu
    Copy the full SHA
    2029156 View commit details
    Browse the repository at this point in the history

Commits on Apr 9, 2020

  1. Added change_cutoffs method to GP

    @stevetorr
    stevetorr committed Apr 9, 2020
    Configuration menu
    Copy the full SHA
    9b791cd View commit details
    Browse the repository at this point in the history

  2. add assert to ban gp instances using the same name

    @nw13slx
    nw13slx committed Apr 9, 2020
    Configuration menu
    Copy the full SHA
    b6a522f View commit details
    Browse the repository at this point in the history

  3. fix unit test bug

    @nw13slx
    nw13slx committed Apr 9, 2020
    Configuration menu
    Copy the full SHA
    ec82c7c View commit details
    Browse the repository at this point in the history

Commits on Apr 10, 2020

  1. Fixed docstring on min_atoms_per_train

    @stevetorr
    stevetorr authored Apr 10, 2020
    Configuration menu
    Copy the full SHA
    b517b14 View commit details
    Browse the repository at this point in the history

Commits on Apr 12, 2020

  1. add as/from_dict and write/load_model

    @YuuuXie
    YuuuXie committed Apr 12, 2020
    Configuration menu
    Copy the full SHA
    61c58c0 View commit details
    Browse the repository at this point in the history

  2. fix the clean function

    @YuuuXie
    YuuuXie committed Apr 12, 2020
    Configuration menu
    Copy the full SHA
    6fbd71f View commit details
    Browse the repository at this point in the history

Commits on Apr 13, 2020

  1. sync global variable after loading from json file

    @nw13slx
    nw13slx committed Apr 13, 2020
    Configuration menu
    Copy the full SHA
    fefc83c View commit details
    Browse the repository at this point in the history

  2. Merge branch 'development' of github.com:mir-group/flare into develop… 

    …ment
    @nw13slx
    nw13slx committed Apr 13, 2020
    Configuration menu
    Copy the full SHA
    6e03861 View commit details
    Browse the repository at this point in the history

Commits on Apr 14, 2020

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

    … development
    @stevetorr
    stevetorr committed Apr 14, 2020
    Configuration menu
    Copy the full SHA
    22d423d View commit details
    Browse the repository at this point in the history

  2. Lots: GPFA now supports predict by species (tested), made small chang… 

    …es to MGP serialization warnings
    @stevetorr
    stevetorr committed Apr 14, 2020
    Configuration menu
    Copy the full SHA
    a247e61 View commit details
    Browse the repository at this point in the history

Commits on Apr 15, 2020

  1. print number of environments in training set before pretrain

    @nw13slx
    nw13slx committed Apr 15, 2020
    Configuration menu
    Copy the full SHA
    d53840b View commit details
    Browse the repository at this point in the history

  2. Merge branch 'development' of github.com:mir-group/flare into develop… 

    …ment
    @nw13slx
    nw13slx committed Apr 15, 2020
    Configuration menu
    Copy the full SHA
    24d0eed View commit details
    Browse the repository at this point in the history

Commits on Apr 17, 2020

  1. Correct a few typos

    @YuuuXie
    YuuuXie authored Apr 17, 2020
    Configuration menu
    Copy the full SHA
    61ff0e1 View commit details
    Browse the repository at this point in the history

Commits on Apr 20, 2020

  1. remove print statements in mgp

    @nw13slx
    nw13slx authored Apr 20, 2020
    Configuration menu
    Copy the full SHA
    46daf27 View commit details
    Browse the repository at this point in the history

  2. change np.zeros and np.ones argument to fix numba issue #101

    @nw13slx
    nw13slx committed Apr 20, 2020
    Configuration menu
    Copy the full SHA
    946f712 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'development' of github.com:mir-group/flare into develop… 

    …ment
    @nw13slx
    nw13slx committed Apr 20, 2020
    Configuration menu
    Copy the full SHA
    9d8dee5 View commit details
    Browse the repository at this point in the history

  4. update dtype in test_gp

    @nw13slx
    nw13slx committed Apr 20, 2020
    Configuration menu
    Copy the full SHA
    fcee660 View commit details
    Browse the repository at this point in the history

Commits on Apr 21, 2020

  1. Extremely minor changes to make mgp nicer

    @stevetorr
    stevetorr committed Apr 21, 2020
    Configuration menu
    Copy the full SHA
    1ca3bbf View commit details
    Browse the repository at this point in the history

  2. Predict by atoms can now take selective atom input

    @stevetorr
    stevetorr committed Apr 21, 2020
    Configuration menu
    Copy the full SHA
    fa0d286 View commit details
    Browse the repository at this point in the history

  3. GPFA refactored to support parallelization by structure

    @stevetorr
    stevetorr committed Apr 21, 2020
    Configuration menu
    Copy the full SHA
    321c4f8 View commit details
    Browse the repository at this point in the history

Commits on Apr 23, 2020

  1. fix etype issue

    @nw13slx
    nw13slx committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    5592b4b View commit details
    Browse the repository at this point in the history

  2. update unit test

    @nw13slx
    nw13slx committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    85365a7 View commit details
    Browse the repository at this point in the history

  3. merge sc and mc unit test

    @nw13slx
    nw13slx committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    c51ddf5 View commit details
    Browse the repository at this point in the history

  4. rename test

    @nw13slx
    nw13slx committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    f6ce594 View commit details
    Browse the repository at this point in the history

  5. Future-proofed env for serialization

    Steven Torrisi committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    79ae531 View commit details
    Browse the repository at this point in the history

  6. Merge branch 'development' of https://github.com/mir-group/flare into… 

    … development
    Steven Torrisi committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    9d93c27 View commit details
    Browse the repository at this point in the history

  7. Future proofing deserialization

    @stevetorr
    stevetorr committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    dce69f5 View commit details
    Browse the repository at this point in the history

  8. refactor the test_gp following branch bug/david/training_exception

    @nw13slx
    nw13slx committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    d6bed89 View commit details
    Browse the repository at this point in the history

  9. Merge branch 'development' of github.com:mir-group/flare into develop… 

    …ment
    @nw13slx
    nw13slx committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    adff7be View commit details
    Browse the repository at this point in the history

  10. fix wrong cutoff in unittest for gp_from_aimd

    @nw13slx
    nw13slx committed Apr 23, 2020
    Configuration menu
    Copy the full SHA
    27e8c4c View commit details
    Browse the repository at this point in the history

Commits on Apr 25, 2020

  1. fix another wrong argument

    @nw13slx
    nw13slx committed Apr 25, 2020
    Configuration menu
    Copy the full SHA
    cdee021 View commit details
    Browse the repository at this point in the history

Commits on Apr 30, 2020

  1. change format

    @YuuuXie
    YuuuXie authored Apr 30, 2020
    Configuration menu
    Copy the full SHA
    7bdeb6d View commit details
    Browse the repository at this point in the history

  2. Merge pull request #166 from mir-group/bugfix/mb-etypes 

    fix manybody kernel etype issue
    @nw13slx
    nw13slx authored Apr 30, 2020
    Configuration menu
    Copy the full SHA
    f907c9a View commit details
    Browse the repository at this point in the history

Commits on May 5, 2020

  1. Fixed uncertainty printing

    @stevetorr
    stevetorr committed May 5, 2020
    Configuration menu
    Copy the full SHA
    279b7e6 View commit details
    Browse the repository at this point in the history

  2. Updated serialization methods

    @stevetorr
    stevetorr committed May 5, 2020
    Configuration menu
    Copy the full SHA
    d68f92a View commit details
    Browse the repository at this point in the history

  3. Merge branch 'development' of https://github.com/mir-group/flare into… 

    … development
    @stevetorr
    stevetorr committed May 5, 2020
    Configuration menu
    Copy the full SHA
    d8b8e6e View commit details
    Browse the repository at this point in the history

  4. Output skips nans

    @stevetorr
    stevetorr committed May 5, 2020
    Configuration menu
    Copy the full SHA
    9c81b2c View commit details
    Browse the repository at this point in the history

Commits on May 12, 2020

  1. GPFA now allows finer control over writing

    @stevetorr
    stevetorr committed May 12, 2020
    Configuration menu
    Copy the full SHA
    d96de83 View commit details
    Browse the repository at this point in the history

  2. Clarify GP global memory ambiguity handling

    @stevetorr
    stevetorr committed May 12, 2020
    Configuration menu
    Copy the full SHA
    22326b1 View commit details
    Browse the repository at this point in the history