[x] Construct SHIPBasis from transform and cutoff rather than a bunch of parameters => not clear this is feasible, revisit
[x] combine implementations of SHIPBasis and 2BBasis.
[x] correct the meaning of bodyorder
[x] properly test calculator implementations, in particular virial
[x] move most of the non-allocating calculators into JuLIP
[x] alloc_temp, alloc_temp_d should move to JuLIP and become part of the workflow there
[x] full implementation of File-IO
[x] get rid of temporary arrays in the SHIPBasis and move to alloc_temp => JuLIP
Decisions
[ ] Simplify SHIPBasis to only store the NuZ tuples specifying the basis set. To construct it, we use a BasisSpecification but this need not be stored inside of SHIPBasis. Then we can construct enrichment and sparsification procedures, which will drop the BasisSpecification anyhow.
[ ] create NBodyIPs as a supermodule with APIPs and SHIPs two submodules; but if we retire APIPs, then maybe this will not be necessary.
[ ] precompute the basis coefficients?
[ ] reduce dimensionality of the Clebsch-Gordan storage tensor to numY x numY x maxL (or possibly less?)
[ ] have CG return 0.0 when an illegal argument is passed in?
High Priority:
General Stuff:
alloc_B, alloc_dBshould move toJuLIP.MLIPsSHIPBasisfrom transform and cutoff rather than a bunch of parameters => not clear this is feasible, revisitSHIPBasisand2BBasis.bodyorderJuLIPalloc_temp, alloc_temp_dshould move toJuLIPand become part of the workflow thereSHIPBasisand move toalloc_temp=> JuLIPDecisions
SHIPBasisto only store theNuZtuples specifying the basis set. To construct it, we use aBasisSpecificationbut this need not be stored inside ofSHIPBasis. Then we can construct enrichment and sparsification procedures, which will drop theBasisSpecificationanyhow.NBodyIPsas a supermodule withAPIPsandSHIPstwo submodules; but if we retire APIPs, then maybe this will not be necessary.