Hi Shahzeb,
Sorry, I should have been more precise.
The branch we use is computecanada-master
Recipes with the following toolchains are the ones we use :
Intel compiler : iccifort, iimkl, iimklc, iomkl, iomklc, iompi, iompic
GCC compiler : GCC, gcccuda, gmkl, gmklc, gomkl, gompi
Maxime
On
Hi Maxime,
It would be helpful to know which easyconfig file works for you for NWChem,
Amber, OpenBabel, NAMD, and GAMESS-US. I checked out the repo, and I don’t know
if there has been any changes. You have several branches so I am not sure which
one I should be looking at.
Regards,
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