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Adds the Pytorch Image and Apptainer usage for Psi4 #19

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ai-molssi merged 2 commits into main from docs

May 28, 2023

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SinaMostafanejad commented May 28, 2023

Summary

The present PR adds the following changes:

A new Dockerfile image recipe for PyTorch 2.0.1 + CUDA 11.7 (GPU support) with mamba 1.4.1
A note describing usage of PSI4 image with Apptainer is added to the example page

SinaMostafanejad added 2 commits

May 26, 2023 23:16


          adds pytorch 2.0.1 with CUDA 11.7 in mamba 1.4.1

c291e5c


          adds a note for Apptainer usage with Psi4 image

088ca4d

SinaMostafanejad added documentation enhancement labels

SinaMostafanejad requested a review from ai-molssi

May 28, 2023 03:14

SinaMostafanejad assigned SinaMostafanejad and ai-molssi

ai-molssi approved these changes

View reviewed changes

ai-molssi merged commit 8d31521 into main

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documentation enhancement