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pyrosetta with Parallel Studio XE

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pyrosetta with Parallel Studio XE


I'd like to build pyrosetta with the intel compiler and potentially link against the Intel MKL for use on HPC infrastructure. I saw in the rosetta docs, that rosetta can already be used with the intel compiler on TACC resources:

I was hoping to make the same workout for our cluster with gcc8+ and Intel Parallel Studio XE 2019u1. I gave the pyrosetta build script a first shot, but it wouldn't pick up icc or icpc. Are there any resources available to help me accomplish this?

For reference:

- OS: CentOS 7.4.1708 x86_64

- Python version: 3.6.5

- rosetta: I tried with the rosetta_src_2018.33.60351_bundle

Thank you!


Post Situation: 
Mon, 2019-01-07 02:42