PSA: Interface Tracker

[loriab]

• geomeTRIC
  • Released Version
  • add qcmanybody interface leeping/geomeTRIC#203
  • Run MBE optimizations through its QCEngine engine through the geometric.run_json.geometric_run_json(opt_in) interface. Works with any QCEngine program that has ghost atoms hooked up. Known working harnesses are Cfour, NWChem, Psi4
• OptKing
  • Released Version
  • work with qcengine and qcmanybody psi-rking/optking#92
  • Run MBE optimizations through optking.optimize_qcengine(optinput_data)
• QCElemental
  • Released Version
  • literal schema_name QCElemental#337
  • tweaks to schema_name so that GeneralizedOptimizationInput/Result that drives MBE optimizations can work
• CrystaLattE
  • Released Version
  • Resync with group code carlosborca/CrystaLattE#5
  • update qcmanybody interface carlosborca/CrystaLattE#9
  • Interface to submit trimers etc to QCManyBody and thence to QCEngine and thence to NWChem, etc. rather than only to Psi4 with internal many-body
• QCFractal
  • Released Version
  • https://github.com/MolSSI/QCFractal/tree/new_mb
  • QCFractal Service of QCManyBody
  • QCPortal Interface to CrystaLattE that calls the qcf service
• QCEngine
  • Released Version
  • Add QCManyBody and GenOptKing harnesses QCEngine#448
  • qcengine.compute_procedure(manybodyinput, "qcmanybody") procedure for MBE/IE e/g/H single points
  • qcengine.compute_procedure(genoptinput, "optking|geometric") procedure for MBE/IE optimizations
• Psi4
  • Released Version
  • QCManyBody in DDD psi4/psi4#3160
  • all Psi4 many-body functionality outsourced to QCManyBody. usual interface psi4.energy(..., bsse_type=[...]) for e/g/H/opt