Hi Joachim,
On 09/06/16 13:11, Joachim Hein wrote:
HI,
I have user requests for NAMD. The config for NAMD stop at beta 1 for
2.10 (2.11 is the current) and using an, what I understand outdated
ictce-5.5.0 toolchain. I tried build 2.11 using intel/2016a but that
fails: Failed to find easyconfig file 'zlib-1.2.7-intel-2016a.eb’
Could I get an update on the NAMD status, before I start investing time?
There are no open PRs for a newer NAMD, so it seems no-one has had a
need for this yet recently (or hasn't contributed back the efforts made).
You have two options:
* copy the most recent existing easyconfig for NAMD and update it:
version, but also version of dependencies, and then iterate all the way
down (shouldn't be too bad for NAMD it seems)
* or, use "eb NAMD-2.10b1-ictce-5.5.0-mpi.eb --try-software-version=2.11
--try-toolchain=intel,2016a --robot", if you consider outdated
dependencies OK (zlib is a 1.2.8 now, for example)
I would strongly suggest to go with the first option.
Bonus points if you contribute back the easyconfig(s) once you got it
working, especially if you're using a common toolchain like intel/2016a.
This should be very helpful to make contributing back easy:
http://easybuild.readthedocs.io/en/latest/Integration_with_GitHub.html#submitting-new-and-updating-pull-requests-new-pr-update-pr
.
regards,
Kenneth
