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Develop #16

Merged
merged 42 commits into from
Nov 27, 2023
Merged

Develop #16

merged 42 commits into from
Nov 27, 2023

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monk-04
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@monk-04 monk-04 commented Nov 27, 2023

Syncing to develop

sunghjung3 and others added 30 commits September 14, 2023 17:23
@sunghjung3
catch divide-by-zero warnings in singlepoint training
a77400e
@sunghjung3
singlepoint_fit test using premade hdf5 file
415e897
@sunghjung3
fix test hdf5 file path
220fa8f
@sxie22
Merge pull request #75 from sunghjung3/singlepoint_training
3cd03b7 
Fix to elusive bug in singlepoint training.
@monk-04
Added drop_columns feature; usefull for optimizing cutoffs
1db3823
@monk-04
Code documentation
4b295b9
@monk-04
Made get_bspline_config a bit more flexible; Added extra checks to ge…
8322c4a 
…t_columns_to_drop_2b, get_columns_to_drop_3b
@monk-04
Added one more unit test which fails with current get_columns_to_drop…
0a22792 
…_3b algorithm
@monk-04
fixes #89; only for uniform knot_spacing
6b95fe7
@monk-04
renamed knot_spacing variable to knot_spacing_2b and knot_spacing_3b …
0c7f0e7 
…in get_columns_to_drop_2b and get_columns_to_drop_3b respectively
@monk-04
Removed print statements, made changes in function calls
c759d5e
@sunghjung3
unfuse ridge and curvature regularization matrices (fixes 3rd issue in …
bc11e49 
…#52)
@sunghjung3
compression of unfused 3b regularization matrices
5f910bb
@sunghjung3
doc change and tungsten example updates
231a6e0
@sunghjung3
consider interaction symmetry in 3-body curvature regularization
0b1e409
@sunghjung3
temporary fix to try scaled up center value for 3b regularization (ex…
9857b3c 
…perimental)
@monk-04
Formating changes PEP8
0ee5938
@monk-04
Added example demonstrating drop_columns feature
b1e8dee
@monk-04
Merge branch 'uf3:master' into drop_columns_2
d1cd6f2
@sunghjung3
merge singlepoint_training with master
e0a16b1
@sunghjung3
standalone method for calculating energy and force weights
b1fbe22
@sunghjung3
add unit test for verifying loss function
4b46493
@sunghjung3
Merge commit '91d8831' into regulariztion_bugfix
d9d2174
@sunghjung3
refactor BSplineBasis.get_regularization_matrix()
9c707d1
@sunghjung3
take ridge and curvature strength multiplication out of regularize.py
7547b6f
@sunghjung3
remove periodicity in 3D curvature reg (outdated)
9283a96
@sunghjung3
switch signs of curvature matrix to be consistent with paper
d2080fe
@sunghjung3
update test_regularize.py
10ee6c5
@sunghjung3
update test_bspline.py
f823487
@sunghjung3
clean up center value change
a882598
sunghjung3 and others added 12 commits October 22, 2023 16:09
@sunghjung3
fix regularizer masking in least_squares.py (should have been fixed a…
226d7e5 
…t commit bc11e49" after unfusing ridge and curvature)
@sunghjung3
tungsten example updated with loss and regularization fixes
e906819
@sunghjung3
fix formatting of calc_E_F_weights
68246b1
@monk-04
Expanded the error message based on suggestions by @samdong2101
90ae795
@monk-04
Merge branch 'uf3:master' into drop_columns_2
62b0377
@sunghjung3
Merge pull request #95 from sunghjung3/regulariztion_bugfix
c7ce1cf 
Regulariztion bugfix
@sunghjung3
Merge pull request #94 from sunghjung3/singlepoint_training
d165ba6 
Singlepoint training
@monk-04
Merge pull request #86 from monk-04/drop_columns_2
cccea90 
Added drop_columns feature; usefull for optimizing cutoffs
@monk-04
Made changes to accommodate changes to lammps core code; for specifyi…
76bcac6 
…ng uf3-lammps pot file for 3-body now requires 5 numeric argument to pair_coeff. Example, 'pair_coeff 1 1 2 1 2 A_A_A'
@monk-04
Changed PairUF3::coeff to accept 'pair_coeff 3b 1 2 2 FileName' format
f25af75
@monk-04
Updated documentation to describe the new pair_coeff format for 3-body
dbdf48c
@JasonGibsonUfl
Merge pull request #103 from uf3/lammps_sorting_issue
2b1845d 
Fixing incompatibility issue with LAMMPS-2Aug2023
@monk-04 monk-04 merged commit e9142d1 into monk-04:lammps_implementation Nov 27, 2023
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4 participants
@monk-04 @sunghjung3 @sxie22 @JasonGibsonUfl