Code

Add SOAP forcefields#19

Code

Merged

WardLT merged 16 commits intomainglobus-labs/faster-molecular-hessians:mainfrom soap_gpyglobus-labs/faster-molecular-hessians:soap_gpyCopy head branch name to clipboardOct 18, 2023

+2,146-269

Commits

Commits on Oct 4, 2023

• Add gpytorch to the environment

  WardLT

  committed
  b4b1f0a

• Add parts of the SOAP model

  WardLT

  committed
  f0bfe2a

Commits on Oct 5, 2023

• Add an ASE calculator that uses SOAP and GPy

  WardLT

  committed
  cbf650f

• Add scaling factors to calculator, simplify interfaces

  WardLT

  committed
  0798f29

• Flake8 fix

  WardLT

  committed
  2488d50

• Bug fixes: reset opt each epoch, scale atomic energies

  WardLT

  committed
  3633388

• Switch to an approximate kernel

  WardLT

  committed
  c29e30c

• Scale the input descriptors

  WardLT

  committed
  7bda892

Commits on Oct 11, 2023

• Add ability to run on GPUs

  WardLT

  committed
  8929791

Commits on Oct 13, 2023

• Move derivatives to array too

  WardLT

  committed
  09dadf7

• Group DScribe-based approaches together

  WardLT

  committed
  0a2a687

Commits on Oct 16, 2023

• Refactor the global descriptor class

  WardLT

  committed
  a6318ab

• Refactor for SOAP too

  WardLT

  committed
  40dd787

Commits on Oct 18, 2023

• Add notebook showing how to use SOAP

  WardLT

  committed
  ae18546

• Moved gpytorch (pure Python) to pip

  Show description for f73cafe
  WardLT

  committed
  f73cafe

• Remove pytorch channel

  Show description for 4994153
  WardLT

  committed
  4994153