gpu4pyscf
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pyscf
A plugin to use Nvidia GPU in PySCF package
I am experiencing an issue with running QM calculations on individual GPUs. When assigning QM calculations to separate GPUs, the calculations terminate prematurely without completing. This issue does not occur...
Hi, very nice project. I'm developing ASH, a general QM/MM program with interfaces to many programs including pySCF: https://github.com/RagnarB83/ash In order for gpu4pyscf to be applicable to QM/MM, basic pointcharge...
Dear developers, Is there a way to generate checkpoint file in a gpu4pyscf run? The usual command in pyscf mf.chkfile="file.chk" does not give an output. Thanks.
i get an error when trying to calculate the hessian. it works fine with the usual code, but breaks when i import gpu4pyscf. regular pySCF: ```python In [1]: from pyscf...
Hi, I cannot get gpu4pyscf to compile inside the environment generated through 'dockerfiles/compile/Dockerfile' **Environment:** ``` uname -a: Linux 6.5.0-25-generic #25~22.04.1-Ubuntu SMP PREEMPT_DYNAMIC Tue Feb 20 16:09:15 UTC 2 x86_64 x86_64...
Hi. Thanks for developing useful program. I have some issue about lib.num_threads on gpu4pyscf. No matter what calculation I do (DFT, HF, CCSD...) no matter what value of num_threads I...
Hi, I am trying to replicate the example https://github.com/pyscf/gpu4pyscf/blob/master/examples/00-h2o.py using a benzene molecule instead of water and I am obtaining the same error as replicating the https://github.com/pyscf/gpu4pyscf/blob/master/examples/07-transition_state.py example with the...
Hi, I'm trying to run a DFT calculation to get a Potential at different distances but around 15-20A Pyscf is showing very weird behavior. I ran the same calculation with...
Hello, is it possible to use the functional wB97m-D3BJ in gpu4pyscf? It is wB97m-V with the VV10 replaced with D3(BJ). https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00842 It is available in PSI4 but I would like...
There is an issue in PySCF that suggests to use cutensor https://github.com/pyscf/pyscf/issues/1132 . I forward the issue to this repo as this is more relevant here.
