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Fix setup of PocketXMol - #8

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marcelmbn wants to merge 2 commits into
pengxingang:masterfrom
marcelmbn:fix/setup
Open

Fix setup of PocketXMol#8
marcelmbn wants to merge 2 commits into
pengxingang:masterfrom
marcelmbn:fix/setup

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@marcelmbn

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In my experience, the suggested setup instructions are not working properly on a local machine I tested:

Ubuntu 22.04.5 LTS (Kernel 5.15)
Intel Xeon W-2135 (6C/12T)
62 GB RAM
RTX 3090 (24 GB) – Driver 535.288.01 – CUDA 12.2

Please take a look at the following pull request modifying the setup routine.

Signed-off-by: Marcel Müller <marcel.mueller@utoronto.ca>
Signed-off-by: Marcel Müller <marcel.mueller@utoronto.ca>
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