Re: [EXTERNAL] Re: [easybuild] NWChem, Amber, OpenBabel, NAMD, GAMESS
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 17-08-07 10:56, Siddiqui, Shahzeb wrote: 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, *From:*easybuild-requ...@lists.ugent.be [mailto:easybuild-requ...@lists.ugent.be] *On Behalf Of *Maxime Boissonneault *Sent:* Friday, August 4, 2017 7:12 PM *To:* Easybuild *Subject:* [EXTERNAL] Re: [easybuild] NWChem, Amber, OpenBabel, NAMD, GAMESS Hi Shahzeb, Maybe not quite the same toolchains, but have a look at https://github.com/computecanada/easybuild-easyconfigs <https://github.com/computecanada/easybuild-easyconfigs> We have a recipe for each of those, though we have not merged them because we don't use the same kind of config as upstream. Maxime On août 4, 2017 at 4:39 PM, <mailto:shahzeb.siddi...@pfizer.com>> wrote: Hello, I am looking for an easyconfig file for the following apps build with either intel-2017 or foss-2016b toolchain. I am having trouble building these apps, I don’t see a PR or any issue request to help me figure out this issue. If you have figured this out, please send a PR or share your easyconfig file. Thanks Shahzeb Siddiqui HPC Linux Engineer B2220-447.2 Groton, CT -- - Maxime Boissonneault Analyste de calcul - Calcul Québec, Université Laval Président - Comité de coordination du soutien à la recherche de Calcul Québec Team lead - Research Support National Team, Compute Canada Instructeur Software Carpentry Ph. D. en physique
RE: [EXTERNAL] Re: [easybuild] NWChem, Amber, OpenBabel, NAMD, GAMESS
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, From: easybuild-requ...@lists.ugent.be [mailto:easybuild-requ...@lists.ugent.be] On Behalf Of Maxime Boissonneault Sent: Friday, August 4, 2017 7:12 PM To: Easybuild Subject: [EXTERNAL] Re: [easybuild] NWChem, Amber, OpenBabel, NAMD, GAMESS Hi Shahzeb, Maybe not quite the same toolchains, but have a look at https://github.com/computecanada/easybuild-easyconfigs We have a recipe for each of those, though we have not merged them because we don't use the same kind of config as upstream. Maxime On août 4, 2017 at 4:39 PM, mailto:shahzeb.siddi...@pfizer.com>> wrote: Hello, I am looking for an easyconfig file for the following apps build with either intel-2017 or foss-2016b toolchain. I am having trouble building these apps, I don’t see a PR or any issue request to help me figure out this issue. If you have figured this out, please send a PR or share your easyconfig file. Thanks Shahzeb Siddiqui HPC Linux Engineer B2220-447.2 Groton, CT
Re: [easybuild] NWChem, Amber, OpenBabel, NAMD, GAMESS
Hi Shahzeb, Maybe not quite the same toolchains, but have a look at https://github.com/computecanada/easybuild-easyconfigs We have a recipe for each of those, though we have not merged them because we don't use the same kind of config as upstream. Maxime > > On août 4, 2017 at 4:39 PM, (mailto:shahzeb.siddi...@pfizer.com)> wrote: > > > > > > Hello, > > > > > > > > I am looking for an easyconfig file for the following apps build with either > intel-2017 or foss-2016b toolchain. I am having trouble building these apps, > I don’t see a PR or any issue request to help me figure out this issue. If > you have figured this out, please send a PR or share your easyconfig file. > > > > > > > > Thanks > > > > > > > > > > > > > > > > > > > > > > > > Shahzeb Siddiqui > > > > HPC Linux Engineer > > > > B2220-447.2 > > > > Groton, CT > > > > > > > >
