Wishlist for build-system features

Moderator: pouillon

Locked
User avatar
pouillon
Posts: 651
Joined: Wed Aug 19, 2009 10:08 am
Location: Spain
Contact:

Wishlist for build-system features

Post by pouillon » Mon Feb 10, 2014 9:55 am

Hi,

As I am currently prepraring a major upgrade of the build system, I would like to give you all the opportunity to let me know about the new features you wish to see in the upcoming version, those you consider that should be removed, and those which should be modified. Any kind of comment regarding the build system is welcome as well, in particular if it is about its usability.

I will receive your wishlists in this thread until Thursday, March 6th, 2014. After that date, I will lock the topic and send you a summary of what will be implemented.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

User avatar
gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: Wishlist for build-system features

Post by gmatteo » Mon Feb 10, 2014 8:38 pm

HI Yann,

I think that these options are obsolete and should be scheduled for removal in abinit8:

/* Define to 1 if you want to use the FFTW2 library. */
/* #undef HAVE_FFT_FFTW2 */

FFTW2 is very old and not supported anymore. Moreover the interface available in ccfft.F90
supports only complex-to-complex FFTs done on the full box. The interface provided by m_fftw3.F90
is much more flexible and optimized (zero-padded, complex <--> real, multiple transforms , istwfk, OMP and MPI)
We should focus on FFTW3 as FFTW2 has little hope to be faster than the algorithms that are already available
(Goedecker's library, FFTW3, MKL-DFTI).
We could decide to maintain the FFTW2 interface only If someone volunteers to implement a new interface
that supports **all** the features that are already available in the other FFT libs.

/* Define to 1 if you want to use the HP MLIB library for FFT. */
/* #undef HAVE_FFT_MLIB */
Same discussion as above

/* Define to 1 if you want to use the SGIMATH library for FFT. */
/* #undef HAVE_FFT_SGIMATH */

Save discussion as above


/* Define to 1 if you are using XLF. */
/* #undef HAVE_MPI_INCLUDED_ONCE */

We don't need this trick anymore. Now m_xmpi.F90 uses include files
to include the code needed for the different MPI wrappers. This CPP option can be safely removed.

User avatar
pouillon
Posts: 651
Joined: Wed Aug 19, 2009 10:08 am
Location: Spain
Contact:

Re: Wishlist for build-system features

Post by pouillon » Tue Feb 18, 2014 6:17 pm

Thanks for the confirmations. This is now scheduled for the build-system rewrite.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

User avatar
pouillon
Posts: 651
Joined: Wed Aug 19, 2009 10:08 am
Location: Spain
Contact:

Re: Wishlist for build-system features

Post by pouillon » Fri Mar 21, 2014 12:34 pm

FYI: the features of the future build system of Abinit are now frozen. I'll start the rewrite at the beginning of April and document it on the Abinit Wiki at the same time.
Yann Pouillon
Simune Atomistics
Donostia-San Sebastián, Spain

Locked