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19970 commits 34 branches 26 tags 447 MiB
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365 commits

Author SHA1 Message Date
Matthias Krack
9102cd4438 Unset FORTRAN before libxsmm is built 
Avoid interference with a potentially present environment variable FORTRAN when libxsmm is built
 2021-12-30 18:21:11 +01:00
Matthias Krack
8488352668 Restrict fix #1840 to Intel 2021-12-30 06:33:19 +01:00
Matthias Krack
f1ef200cef Add configure flags for ELPA build with MPI/OpenMP on Cray 2021-12-30 06:33:19 +01:00
Matthias Krack
ee8c1297fd Keep FFTW_ROOT path from system installation 2021-12-30 06:33:19 +01:00
Matthias Krack
9c64a65a1c Make pretty 2021-12-29 21:23:15 +01:00
Matthias Krack
76fbf167d4 Set compiler commands for Intel/MKL 2021-12-29 21:23:15 +01:00
Tiziano Müller
ea7b3f391c toolchain/sirius: fix CXX_FLAGS override, import patch to fix build issues with CUDA with newer NVHPC packages 2021-12-29 15:27:18 +01:00
Tiziano Müller
885bd66b38 toolchain: bump cmake version 
CMake 3.22.0+ contains a crucial fix in FindCUDAToolkit to correctly discover cu{blas,sparse,fftw,..} in newer SDK versions
 2021-12-29 15:27:18 +01:00
Matthias Krack
138125e9f2 Apply fix for toolchain build of libint 
Fix Makefile for Fortran module
 2021-12-29 15:23:19 +01:00
Tiziano Müller
ebb2aed00b toolchain: fallback to CUDA_HOME if CUDA_PATH is not defined 2021-12-29 09:16:20 +01:00
Tiziano Müller
13da268040 toolchain: update OpenBLAS to 0.3.19 2021-12-28 10:48:22 +01:00
Matthias Krack
bf73dd9581 Update to latest ELPA release 2021.11.001 2021-12-20 18:49:26 +01:00
Matthias Krack
8842aa3245 Workaround for multiple definition error (ELPA-2021.11.001.rc1) 2021-12-16 13:01:28 +01:00
Dr. Mathieu Taillefumier
08c05a7d62 New version of sirius 
It should fix the dashboard issue reported on 12/15/2021
 2021-12-16 07:47:44 +01:00
Matthias Krack
ae06594aeb Try ELPA 2021.11.001.rc1 2021-12-15 18:03:37 +01:00
Ole Schütt
7b3f17ae05 Toolchain: Update checksum of SIRIUS 7.2.8 tarball 2021-12-13 21:34:40 +01:00
Matthias Krack
b997f1cb30 Fix typo 2021-12-13 12:18:22 +01:00
Ole Schütt
9c38bdd638 Toolchain: Fix cuda build with gcc11 2021-12-11 17:18:22 +01:00
Taillefumier Mathieu
3d887366f2
New version of SIRIUS (#1784) 
* Fix warnings produced by gcc 11.2
* Update SIRIUS options
* SIRIUS update
* making context typed makes compilation fail when sirius is OFF
 2021-12-08 20:04:00 +01:00
Matthias Krack
126e543644 Update: elpa 2021.05.001 -> 2021.05.002 2021-12-03 18:16:59 +01:00
Hans Pabst
b65c3383c7
LIBXSMM 1.17 (#1769) 
* Removed build options MALLOC=0 (new default), and INTRINSICS=1 (no necessity to control).
 2021-12-03 13:47:20 +01:00
Matthias Krack
e92b06942f Update: SpLA 1.4.0 -> 1.5.2 2021-12-03 12:15:17 +01:00
Matthias Krack
b10502c68e Update: SpFFT 1.0.3 -> 1.0.5 2021-12-03 12:15:17 +01:00
Matthias Krack
b96db59446 Update: spglib 1.16.0 -> 1.16.2 2021-12-03 12:15:17 +01:00
Matthias Krack
09290362a3 Update: plumed 2.6.2 -> 2.7.3 2021-12-03 12:15:17 +01:00
Matthias Krack
f081858ae7 Update: gsl 2.6 -> 2.7 2021-12-03 12:15:17 +01:00
Ole Schütt
3fc385d564 Toolchain: Switch to pre-build cmake binary 2021-11-22 20:05:24 +01:00
Ole Schütt
8fa5b1f9cf Toolchain: Pass -allow-unsupported-compiler to nvcc 2021-11-20 12:09:54 +01:00
Hans Pabst
dc0276b66d
toolchain: MPI warning, CMake dependency, and LIBXSMM update (#1736) 
* Improved warning if MPI was requested (e.g., --with-openmpi=install).
* Install CMake if required by other packages.
* LIBXSMM for ARM64 (experimental).
 2021-11-10 15:33:56 +01:00
Hans Pabst
c88c0527da FFTW 3.3.10 2021-11-09 19:17:59 +01:00
Ole Schütt
f8b881b7d5 Toolchain: Upgrade to COSMA 2.5.1 2021-11-09 13:56:04 +01:00
Matthias Krack
51b3ff8009 Update toolchain to OpenBLAS-0.3.18 2021-11-09 13:54:53 +01:00
Fabian Ducry
a8e514d031 gpu target for elpa and cray math-mode for cosma 2021-11-02 15:29:19 +01:00
Frederick Stein
c346f4425c Bump LibXC to 5.1.7 2021-10-26 15:55:45 +02:00
Ole Schütt
bd0034c1d0 Toolchain: Fix typo in install_mpich.sh 2021-10-16 15:22:33 +02:00
Ole Schütt
0fa3d6caf5 Toolchain: Link libmpifort explicitly 2021-10-12 00:52:22 +02:00
Ole Schütt
a2dd2f0b08 Toolchain: Set pipefail in warn ARCH file 2021-09-30 20:38:21 +02:00
Matthias Krack
0865e79d07 Add compiler flag only if available 2021-09-30 13:37:14 +02:00
alazzaro
d288307b11 Fix toolchain for HIP-DBCSR compilation 2021-09-27 13:24:55 +02:00
alazzaro
a0cdf692cd Change HIP flags for DBCSR to use OFFLOAD_FLAGS 2021-09-27 13:24:55 +02:00
alazzaro
ae81842749 Enable DBCSR Acc for hip in the toolchain 2021-09-27 13:24:55 +02:00
alazzaro
f1a4892f2e Introducing new OFFLOAD_TARGET to controll cuda or hip backend in DBCSR (see https://github.com/cp2k/cp2k/pull/1582) 2021-09-27 13:24:55 +02:00
Taillefumier Mathieu
524554b18b
Update sirius version and sirius input files parameters (#1627) 
Update sirius version and sirius input files parameters
 2021-09-15 10:58:48 +02:00
Tiziano Müller
03cba78e1b libxsmm: bump version to 1.16.2 2021-09-13 16:53:14 +02:00
Frederick Stein
16bf1addec
Bump to LibXC 5.1.6 (#1635) 2021-09-08 14:07:10 +02:00
Ole Schütt
c9eea92839 Toolchain: Disable VLA warnings due to bug in GCC 11.2 2021-08-12 15:46:17 +02:00
Ole Schütt
dba3a668b1 Toolchain: Upgrade to GCC 11.2 2021-08-12 15:46:17 +02:00
Fabian Ducry
734046d1e0 Conditionally link mkl scalapack and mpi 2021-08-12 12:20:25 +02:00
Fabian Ducry
b6ff463b8a Add -lfftw3_mpi conditionally to the arch files 2021-08-12 12:20:25 +02:00
Ole Schütt
e62d1b4cda Offload: Add timing ranges and mem_info 2021-07-28 21:51:55 +02:00