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cersonsky-lab
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AniSOAP
Library for computing anisotropy extension to SOAP descriptors
Apache License 2.0
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Documentation Update to Fill In Introduction and Usage
#50
arthur-lin1027
opened
2 weeks ago
0
Updating README
#49
ortengren
opened
1 month ago
1
Update readme
#48
arthur-lin1027
opened
1 month ago
0
Small test fixes to bypass warnings
#47
rosecers
opened
2 months ago
0
Rust moments
#46
arthur-lin1027
closed
2 months ago
0
Update tests.yml to point to root folder's requirements.txt
#45
arthur-lin1027
closed
3 months ago
0
Fixing dependencies listed in requirements.txt file
#44
ortengren
closed
1 month ago
2
power_spectrum2
#43
SeonwooH
opened
4 months ago
0
Power spectrum
#42
SeonwooH
closed
4 months ago
0
np.product --> np.prod to fix deprecation issue
#41
arthur-lin1027
closed
4 months ago
0
Remove Deprecation Warning
#40
arthur-lin1027
closed
4 months ago
0
changed the cut-off radius from int to float so it does not overflow…
#39
SeonwooH
closed
6 months ago
0
Solid harm prefact
#38
arthur-lin1027
closed
6 months ago
5
Implement caching for Clebsch-Gordan matrix construction.
#37
YCC-ProjBackups
closed
5 months ago
4
Making rascaline edits
#36
rosecers
closed
8 months ago
0
Adding gaussian normalization
#35
rosecers
closed
6 months ago
1
Merge documentation branch
#34
ortengren
closed
5 months ago
5
incorporate normalization factors in the gaussian
#33
arthur-lin1027
closed
4 months ago
1
Moving Radial Basis classes to subclasses of _RadialBasis
#32
rosecers
closed
9 months ago
1
30 fix inverse matrix square root
#31
arthur-lin1027
closed
10 months ago
0
Fix inverse matrix square root
#30
arthur-lin1027
closed
10 months ago
0
Add invariance tests
#29
arthur-lin1027
opened
10 months ago
1
Been fixing some things
#28
rosecers
closed
8 months ago
0
Lucas docs branch
#27
ortengren
closed
11 months ago
2
Porting Moment Computation to Rust and Caching CGR Matrix Computation.
#26
YCC-ProjBackups
closed
2 months ago
2
Update lint.yml
#25
arthur-lin1027
closed
1 year ago
2
Switching list comp
#24
rosecers
closed
1 year ago
0
Deleting unused imports and variables
#23
YCC-ProjBackups
opened
1 year ago
1
Adding ability to override number of radial bases
#22
rosecers
closed
1 year ago
3
Add the option to perform density expansion such that nmax and lmax is decoupled
#21
arthur-lin1027
closed
10 months ago
0
Removing equistore in favor of metatensor
#20
rosecers
closed
1 year ago
0
Adding subtract self to the neighborlist generator
#19
rosecers
closed
1 year ago
3
orthonormalize subblocks when multiple species are present
#18
arthur-lin1027
closed
11 months ago
5
Bug in orthonormalization code does not handle multiple species properly.
#17
arthur-lin1027
closed
11 months ago
0
Porting pairwise computation to Rust language + Caching CGR computation
#16
YCC-ProjBackups
closed
1 year ago
1
Updating to be in line with new equistore formatting
#15
rosecers
closed
1 year ago
1
Adding progress bar for sanity sake
#14
rosecers
closed
1 year ago
0
added warning for passing in integer, and cast any int arguments to f…
#13
arthur-lin1027
closed
1 year ago
2
Running into overflow issues with normalization code
#12
arthur-lin1027
closed
1 year ago
0
minor changes to accomodate new equistore api
#11
arthur-lin1027
closed
1 year ago
1
Need to accommodate equistore's api changes in the contraction code in utils
#10
arthur-lin1027
closed
1 year ago
0
Update tests.yml
#9
rosecers
closed
1 year ago
0
Update tests.yml to include coverage
#8
rosecers
closed
1 year ago
0
Adding new tests for EDP
#7
rosecers
closed
1 year ago
1
5 incorporate normalization factors
#6
arthur-lin1027
closed
1 year ago
7
Incorporate normalization factors
#5
arthur-lin1027
closed
1 year ago
1
fix to include self-terms in neighborlist
#4
rosecers
closed
1 year ago
0
Adding Progress Bar to Ellipsoidal Density Projection
#3
acrowley5
closed
1 year ago
1
Re-fixing rotations
#2
rosecers
closed
1 year ago
0
Progress bar only applies to neighbor list
#1
rosecers
closed
1 year ago
1
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