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merge qmmm

Open MoleOrbitalHybridAnalyst opened this issue 1 year ago • 2 comments

MoleOrbitalHybridAnalyst avatar Oct 02 '24 21:10 MoleOrbitalHybridAnalyst

@MoleOrbitalHybridAnalyst Please add unit test and corresponding examples in the example folder.

wxj6000 avatar Oct 02 '24 22:10 wxj6000

Please refer to the contribution guideline. https://github.com/pyscf/gpu4pyscf/blob/master/CONTRIBUTING.md

wxj6000 avatar Oct 03 '24 01:10 wxj6000

all comments addressed

MoleOrbitalHybridAnalyst avatar Oct 04 '24 20:10 MoleOrbitalHybridAnalyst

@wxj6000 comments resolved

MoleOrbitalHybridAnalyst avatar Oct 05 '24 05:10 MoleOrbitalHybridAnalyst

@wxj6000 comments resolved

Please resolve the code style checks.

wxj6000 avatar Oct 05 '24 06:10 wxj6000

@wxj6000 comments resolved

Please resolve the code style checks.

fixed

MoleOrbitalHybridAnalyst avatar Oct 07 '24 15:10 MoleOrbitalHybridAnalyst

@wxj6000 resolved all

MoleOrbitalHybridAnalyst avatar Oct 08 '24 04:10 MoleOrbitalHybridAnalyst

@wxj6000 removing h1_on_cpu will result in my hcore running in the background with our GPU tasks. This occasionally gives wrong integrals (although I don't know the exact reasons). So I want my hcore not running in the background. Is it possible without changing scf.hf etc. ?

MoleOrbitalHybridAnalyst avatar Oct 15 '24 16:10 MoleOrbitalHybridAnalyst