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122 Commits

Author SHA1 Message Date
toxa81 7ac0a4e6b2 add FindLibxc module 2021-03-04 00:20:10 +01:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
fabrizio22 7de63e6e4e XClib - test temporarily out of cmake 2021-01-06 16:06:22 +01:00
Daniele Cesarini 106990baa4 Add FFTW vendor library search logic in cmake 2020-11-22 12:26:21 +01:00
Daniele Cesarini 0f107f63d5 Fixed bug on vendor FFTW discovery 2020-10-23 15:33:18 +02:00
Daniele Cesarini 3164ea0f1a Fixed vendor discovery of the ARMPL FFTW wrapper 2020-10-23 15:20:23 +02:00
Daniele Cesarini 7570cd2064 Removed duplicated libraries in LAPACK and FFTW discovery 2020-10-22 18:39:27 +02:00
Daniele Cesarini 8973a9195c Fixed the discovery of the vendor FFTW when ESSL BLAS are used 2020-10-22 18:20:33 +02:00
Daniele Cesarini f3df0b787e Added the discovery of the fortran header file when looking for the include directory in FindFFTW() 2020-10-22 14:25:16 +02:00
Daniele Cesarini c9b833344a Wiped out FFTW variants 2020-10-22 10:28:57 +02:00
Daniele Cesarini d876134bcb Fixed ESSL naming convention 2020-10-21 18:03:00 +02:00
Daniele Cesarini 513f8a3990 Auto update of the QE version for pkg-config file 2020-10-21 17:50:35 +02:00
Daniele Cesarini 6ac485608c Fixed bug in FindFFTW (just quoting a string) 2020-10-21 13:47:55 +02:00
Daniele Cesarini b6d123f716 Added LD_LIBRARY_PATH in the search directory of the FFTW 2020-10-21 13:47:55 +02:00
Daniele Cesarini b4da8c9283 Fixed bug in cmake string replacement 2020-10-21 13:47:55 +02:00
Daniele Cesarini 79ad35b822 Defined a specific search path for environment variables 2020-10-21 13:47:55 +02:00
Daniele Cesarini c165855275 Remove ARMPL FFTW discovery because there is a undefined reference to a symbol that has been excluded in new release of ARMPL 2020-10-21 13:47:54 +02:00
Daniele Cesarini 7a65061435 Updated QE PKG version 2020-10-21 13:47:54 +02:00
Daniele Cesarini 9677b3583d Added CMake VendorFFT() 2020-10-21 13:47:54 +02:00
Daniele Cesarini 4865606b13 Rebase on QE official repo 2020-10-21 13:46:37 +02:00
Ye Luo d3f86743fa Add vendor compiler macros. 2020-10-18 02:51:15 -04:00
Ye Luo 8ca8e83b6d Remove -qextname. Handling Fortran underscore is a mess with XL. 2020-10-18 01:57:07 -04:00
Ye Luo b0bfc607c5 Add IBM XL setting. Needs addition fix in FoX. 2020-10-18 00:07:44 -05:00
Ye Luo b0bb51b463 Add -P to cpp 2020-10-17 23:57:16 -05:00
Ye Luo ac8c0dfcf1 Use erf instead of derf to pass PGI. 2020-10-17 15:23:28 -05:00
Ye Luo 419c89bcdf Use cpp as the preprocessor for headers. 2020-10-17 14:20:12 -05:00
Ye Luo 069e303f3c Fix <=2016 ELPA detection. 2020-10-11 13:32:59 -05:00
Ye Luo 1ee757c0f4 Fix OpenMPI scalapack. 2020-10-11 09:23:43 -05:00
Ye Luo e4beae16fc Fix ELPA 2020-10-11 02:16:46 -05:00
Ye Luo 449fcf0b4a Unset _libdir in FindVENDOR. 2020-10-10 23:39:25 -05:00
Ye Luo f98bde3220 Add GNU specific setting in cmake. 2020-10-07 14:42:59 -05:00
Pietro Delugas 5b311fd404 replace -o with > in qe_preprocess_source 
for intel compiler the command
 `FC -cpp -E $(source)-o $(output)`
sends the output always to stdout.
 2020-09-29 18:11:34 +02:00
Pietro Delugas 65567619a1 adapting Cmakelist.txt files to recent changes 
and adding more files.
upflib and libbeef added as directories for now
 2020-09-29 18:11:33 +02:00
Federico Ficarelli 1f77001255 CMake source cleanup 2020-09-29 18:11:33 +02:00
Federico Ficarelli 8515fe693d Move build type selection to helpers 2020-09-29 18:11:33 +02:00
Federico Ficarelli 6586a64209 Move pkconfig stuff to /cmake/ subdir 2020-09-29 18:11:33 +02:00
Federico Ficarelli cc3dbb32e4 Add tentative flag preset for native builds with PGI 2020-09-29 18:11:33 +02:00
Federico Ficarelli c9988d52d3 Exclude global targets from dependency graphs 2020-09-29 18:11:33 +02:00
Federico Ficarelli 4853fe5cd4 Add qe helper to preprocess explicitly fortran sources 2020-09-29 18:11:33 +02:00
Federico Ficarelli d3d170d838 Add global defs to LAX fortran preprocessed headers 2020-09-29 18:11:33 +02:00
Federico Ficarelli 4d2c28ee04 Streamline management of global compile definitions 2020-09-29 18:11:33 +02:00
Federico Ficarelli f37c4fe2bc Simplify preprocess flag detection 2020-09-29 18:11:33 +02:00
Federico Ficarelli 921853902e Update build system to latest changes from upstream 2020-09-29 18:11:33 +02:00
Daniele Cesarini b43d0ffbbe Added cmake to generate the manuals 2020-09-29 18:11:33 +02:00
Daniele Cesarini 37ec8cc7bd Fixed lapack vendoring 2020-09-29 18:11:33 +02:00
Federico Ficarelli d2fb9b85fd Fix vendor discovery on macOSX 2020-09-29 18:11:33 +02:00
Daniele Cesarini b73b46e24c Setting BLAS vendor in cmake vendor finder 2020-09-29 18:11:33 +02:00
Daniele Cesarini aff9455960 Fix MKL bug in cmake vendor finder 2020-09-29 18:11:32 +02:00
Daniele Cesarini a506d787c3 Add cmake vendor finder for BLAS, LAPACK, and FFTW 2020-09-29 18:11:32 +02:00
Daniele Cesarini f08d0360d5 Fixed bugs in cmake MKL blas/lapack finder 2020-09-29 18:11:32 +02:00
Daniele Cesarini c84bf13ba9 Fixed BLAS/LAPACK discovery for sequential vs OpenMP configuration 2020-09-29 18:11:32 +02:00
Daniele Cesarini 4c45be86db Fix BLAS vendor and OpenMP settings 2020-09-29 18:11:32 +02:00
Daniele Cesarini b2c1bb496e Add cmake support to ARM Performance library for BLAS and LAPACK 2020-09-29 18:11:32 +02:00
Daniele Cesarini c0b1383dc7 Fix Fortran preprocessor bug in C source files 2020-09-29 18:11:32 +02:00
Daniele Cesarini f57fa9119a Fix FFTW cmake bug of MKL 2020-09-29 18:11:32 +02:00
Daniele Cesarini daf731c23a Fixed MKL FFT bugs 2020-09-29 18:11:32 +02:00
Daniele Cesarini 6559e8ac8b Added FFT to cmake 2020-09-29 18:11:32 +02:00
Daniele Cesarini c6977f8de9 Added ELPA to cmake toolchain 2020-09-29 18:11:32 +02:00
Daniele Cesarini 2643568f60 Added cmake for scalapack 2020-09-29 18:11:32 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Federico Ficarelli 6eaade7658 Fix modules unique location for executable targets 2020-09-29 18:11:32 +02:00
Federico Ficarelli 3d4d58e0bb Add CMake build flags presets 2020-09-29 18:11:32 +02:00
Federico Ficarelli b6af940d20 Use uniquely named module directories for all targets 
All targets use uniquely named directories for fortran modules
generation both during build and install. This should fix
non-deterministic issues with parallel builds due to duplicate
module names scattered all across the qe code base. Clashing
duplicate modules are:

n. of instances, module name
----------------------------
2 coef_cg.mod
2 coef_gaunt.mod
2 edge_energy.mod
2 mp_world.mod
 2020-09-29 18:11:32 +02:00
Federico Ficarelli 9add6aace4 Exclude all executables from depgraph 2020-09-29 18:11:31 +02:00
Federico Ficarelli 4dc3a1957c Exclude FoX targets from depgraph 2020-09-29 18:11:30 +02:00
Federico Ficarelli 158d2ae5d0 Export all QE targets 
By properly exporting all QE CMake targets, external clients looking for QE via CMake would have a good time in finding all versioning, targets and transitive dependencies available.
 2020-09-29 18:11:30 +02:00
Federico Ficarelli 9de7e2d780 Move CMake helper functions to proper module 2020-09-29 18:11:29 +02:00
Federico Ficarelli 3c19ae2789 Exclude FoX targets from depgraph 2020-09-29 18:11:29 +02:00
Federico Ficarelli 55110e9ba9 Export all QE targets 
By properly exporting all QE CMake targets, external clients looking for QE via CMake would have a good time in finding all versioning, targets and transitive dependencies available.
 2020-09-29 18:11:28 +02:00
Federico Ficarelli fef755fb7c Add proper export of all targets 2020-09-29 18:11:28 +02:00
Federico Ficarelli 964bcae607 Add custom CMake finders 2020-09-29 18:11:28 +02:00