Too many options...i5 or i7

I am needing a new laptop for heavy computation work. I'm a grad student working with molecular simulations. I have a powerhouse workstation and cluster for the long simulations but need a laptop to debug and streamline the code. Budget is $2k, looking at either high end i5 or mid i7 but would like portability as well. HP envy looked good but learned heat was an issue, any suggestions?
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