{chem}[foss/2016b] QuantumESPRESSO v6.0 #3809
Conversation
|
Requires easybuilders/easybuild-easyblocks#1041 for proper handling of |
| ] | ||
|
|
||
| patches = [ | ||
| 'QuantumESPRESSO-6.0_yambo-fixes-foss-2016b.patch', |
There was a problem hiding this comment.
@ocaisa I think this is just a copy of an existing patch file, is that right?
In the existing easyconfig for QE 6.0 with intel/2016b, we've just reused the existing patch for 5.4.0 which still works fine, see https://github.com/hpcugent/easybuild-easyconfigs/pull/3647/files#diff-082859e229018fe3f3bc34fbb8e2551fR35.
Can we do that here too (and also remove the new patch from this PR)?
There was a problem hiding this comment.
No, this patch is very different, it patches quantum espresso (not yambo) to call the configure of yambo in a particular way. This passes through the dependencies I introduced in the easyconfig and sorts out some issues with the preprocessor.
| dependencies = [ | ||
| ('netCDF-Fortran', '4.4.4'), | ||
| ('libxc', '2.2.3'), | ||
| ] |
There was a problem hiding this comment.
These are necessary if you want to build yambo. Yambo will go away and download them on it's own though so it only results in a build failure if you try to build offline. Happy to fix this in intel/2016b but will also need to introduce my patch there...and this should definitely be checked as it almost certainly needs to be tweaked for intel (because of a different $CPP)
| (both norm-conserving and ultrasoft).""" | ||
|
|
||
| toolchain = {'name': 'foss', 'version': '2016b'} | ||
| toolchainopts = {'usempi': True, 'openmp': True} |
There was a problem hiding this comment.
Yes, the other PR will work without it because LIBFFT and LIBFFT_MT are the same for MKL, for foss you end up with a link error because of a missing threaded lib. I'll add it here
| @@ -0,0 +1,14 @@ | |||
| For backwards compatability gfortran has an intrinsic iargc so need to use that | |||
There was a problem hiding this comment.
@ocaisa please include author or ref where you got this patch, and fix typo ('compatibility')
| @@ -34,6 +34,7 @@ source_urls = [ | |||
|
|
|||
| patches = [ | |||
| 'QuantumESPRESSO-5.4.0_yambo-fixes.patch', | |||
| 'QuantumESPRESSO-6.0_yambo-fixes-foss-2016b.patch', | |||
There was a problem hiding this comment.
Not sure if this patch would already resolve the same issues as the 5.4.0 patch, might be worth commenting out the first patch and seeing if this one works as a catch-all
|
@boegel Comments addressed but the intel config needs a check alright, I think things might work with just the new patch, the fix is quite generic...only the arguments to |
|
@ocaisa, this PR is being closed for the following reason(s): no activity for > 1 year. |
(created using
eb --new-pr)