GPU4PySCF v1.0 checklist

[wxj6000]

GPU4PySCF v1.0 will depend on PySCF v2.6.1

Release schedule:

• [x] GPU4PySCF v0.7.8 v0.7.9 (based on PySCF v2.5)
• [x] PySCF v2.6.0 (06/01/2024)
  • [x] PySCF v 2.6.1 w/ https://github.com/pyscf/pyscf/pull/2242
• [x] GPU4PySCF v0.7.9 v0.8.0 (based on PySCF v2.6)
  • [ ] (optional) Refactor int3c2e module, simplify build function and reorg VHFOpt attributes and methods.
  • [x] Replace dispersion correction with pyscf-dispersion. https://github.com/pyscf/gpu4pyscf/pull/163
  • [x] Support new DFT apis in PySCF v2.6. https://github.com/pyscf/pyscf/pull/2187 https://github.com/pyscf/gpu4pyscf/pull/163
  • [x] Support Numpy v2.0 https://github.com/pyscf/gpu4pyscf/pull/170
• [x] GPU4PySCF v0.8.1
  • [x] Support dump GPU info to the PySCF log file. https://github.com/pyscf/gpu4pyscf/pull/165
  • [x] Update the benchmark data. https://github.com/pyscf/gpu4pyscf/pull/165
• [x] GPU4PySCF v1.0

[sunqm]

I think the second point "Refactor int3c2e .." is not urgent. They are used internally only.

[wxj6000]

I think the second point "Refactor int3c2e .." is not urgent. They are used internally only.

Yes. Its priority is low. We don't have to complete that one.