gpu4pyscf
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pyscf
A plugin to use Nvidia GPU in PySCF package
Should we expect coupled-cluster support any soon?
Thx for the great code! Can I use more than 1 GPU?
This is more of a question than an issue. Would it be possible to use gpu4pyscf with pbc calculations? If so are there any tutorials available? If not are there...
- [x] Use screening index to generate AO values - [ ] Generate screening index for small grid blocks, e.g 256*256 grids -> (256, 256) grids - [ ] Implement...
I installed pyscf into my environment in a Jupyter Notebook docker container running ubuntu 22.04 and python 3.11 `pip install pyscf gpu4pyscf-cuda12x cutensor-cu12` When I test with the given example...
- Reduce the GPU memory footprint of libXC - Improved DFT screen_index kernel
Hi all, In PySCF for CPU, scf.jk.get_jk is very time consuming. Thus, I'd like to try **scf.jk.get_jk** in GPU framework. But, I can't find **jk.py** in gpu4pyscf.scf. Is it possible...
Amazing work. Thanks for the benchmarks on A100 and V100. Wondering if anyone tried a10g and h100s?
I receive the following error with the latest version strangely even when trying to run the CCSD example. File "/home/br/gp1/gpu4pyscf/dft/rks.py", line 268, in KohnShamDFT do_nlc = rks.KohnShamDFT.do_nlc AttributeError: type object...