SINGROUP/dscribe

Naming incosistency of rcut in SOAP and MBTR

Petkomat opened this issue · 2 comments

Petkomat commented

Both SOAP and MBTR descriptors take cutoff radius as one of the parameters, i.e.,

  • soap = SOAP(rcut=<value>, ...)
  • mbtr = MBTR(k2={"weighting": {"r_cut": <value>, ...}, ...)

Probably, the naming inconsistency (rcut and r_cut) should be removed.

lauri-codes commented

Good point. Will be fixed in 1.2.2 where the docs and examples prefer the r_cut form, but the old names still work for backwards compatibility.

lauri-codes commented

Now fixed in v1.2.2