issues
search
ACEsuit
/
ACE1.jl
Atomic Cluster Expansion for Modelling Invariant Atomic Properties
20
stars
7
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
support JuLIP v0.15
#83
tjjarvinen
closed
3 weeks ago
1
variable cutoffs in ACE1x
#82
JPDarby
closed
6 months ago
1
Fix version bounds for Interpolations.jl
#81
tjjarvinen
closed
7 months ago
1
Site descriptors for a subset of atoms
#80
siasolt
opened
11 months ago
2
Normalized Agnesi - Experimental Version
#79
cortner
closed
1 year ago
1
Splinify RPIBasis
#78
cortner
closed
1 year ago
1
Gradients with splines bug
#77
cortner
closed
1 year ago
1
Removing Unnecessary Basis Functions
#76
cortner
closed
1 year ago
0
ACE1.Export not defined
#75
joannajzou
closed
1 year ago
3
Two potential spline fixes at cutoff
#74
cortner
closed
1 year ago
1
Add weight wL to scaling
#73
cortner
closed
1 year ago
0
Evaluator Bug Related to Purification
#72
cortner
closed
1 year ago
2
Remove Zeros from B
#71
cortner
closed
1 year ago
3
Update to new AtomsBase compliant JuLIP and tag new version
#70
tjjarvinen
closed
1 year ago
1
Avoid AnonFcns for Agnesi(p,q)
#69
cortner
closed
1 year ago
0
NaN problem
#68
casv2
opened
1 year ago
5
Forward-Port Inverse MultiTransform to 0.11
#67
cortner
opened
1 year ago
0
Fix Inverse of MultiTransform
#66
cortner
closed
1 year ago
0
WIP: generalized agnesi transform
#65
cortner
closed
1 year ago
1
Generalized Agnesi Transform
#64
cortner
closed
1 year ago
1
WIP: nicer interface for varying degrees
#63
cortner
closed
1 year ago
2
WIP: Spline radial basis
#62
cortner
closed
1 year ago
3
Need interface for `SparsePSHDegreeM`
#61
cortner
closed
1 year ago
2
Cleanup
#60
cortner
opened
1 year ago
5
Symmetry Reductions to Accelerate Evaluation
#59
cortner
opened
1 year ago
0
WIP: Updates to Coordinate with ACE1pack docs
#58
cortner
closed
1 year ago
0
Strange Type Instability and Allocation In Committee Evaluators
#57
cortner
opened
1 year ago
0
trACE in ACE1?
#56
wcwitt
opened
1 year ago
8
Making the most of sparsification
#55
wcwitt
opened
1 year ago
2
Real spherical harmonics
#54
wcwitt
opened
1 year ago
2
WIP: Performance of committee kernels
#53
cortner
closed
1 year ago
3
Slow `co_forces`
#52
wcwitt
opened
1 year ago
3
WIP: Make ACE1.jl JuLIP 0.13 compatible
#51
cortner
closed
1 year ago
1
Compatibility
#50
cortner
closed
1 year ago
1
load_potential needs to look in "IP" component of top level dict
#49
bernstei
opened
1 year ago
2
WIP: Per Site Descriptors
#48
cortner
closed
1 year ago
4
Obtain matrix of descriptor derivatives w.r.t. atomic coordinates
#47
VladCarare
closed
1 year ago
1
Create committee from IPSuperBasis
#46
wcwitt
closed
1 year ago
3
0.9.3 breaking change?
#45
wcwitt
closed
1 year ago
5
Committee for OneBody
#44
cortner
closed
1 year ago
1
WIP: Committees for Pair potentials + Combined Potentials
#43
cortner
closed
1 year ago
4
Committee for pair potential
#42
casv2
closed
1 year ago
10
Backpropagation for Committees
#41
cortner
opened
2 years ago
0
WIP: Committees
#40
cortner
closed
2 years ago
7
Change of ACE1.jl History
#39
cortner
closed
2 years ago
6
Incompatible File Formats
#38
cortner
opened
2 years ago
2
Cannot Export yace file.
#36
iamusen
closed
2 years ago
11
Installation issue with IPFitting
#33
braxtonowens
closed
2 years ago
7
Radial Basis with Envelope
#32
cortner
closed
2 years ago
3
Spline export
#31
WillBaldwin0
closed
2 years ago
12
Next