diff --git a/455_WIEN2k/FFTW-3.3.10-intel-compilers-2023.1.0.eb b/455_WIEN2k/FFTW-3.3.10-intel-compilers-2023.1.0.eb new file mode 100644 index 00000000..79fb090b --- /dev/null +++ b/455_WIEN2k/FFTW-3.3.10-intel-compilers-2023.1.0.eb @@ -0,0 +1,26 @@ +name = 'FFTW' +version = '3.3.10' + +homepage = 'https://www.fftw.org' +description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) +in one or more dimensions, of arbitrary input size, and of both real and complex data.""" + +toolchain = {'name': 'intel-compilers', 'version': '2023.1.0'} +toolchainopts = {'pic': True} + +source_urls = [homepage] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467'] + +# no quad precision, requires GCC v4.6 or higher +# see also +# https://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html +with_quad_prec = False + +# compilation fails on AMD systems when configuring with --enable-avx-128-fma, +# because Intel compilers do not support FMA4 instructions +use_fma4 = False + +runtest = 'check' + +moduleclass = 'numlib' diff --git a/455_WIEN2k/FFTW-3.3.10-intel-compilers-2023.2.1.eb b/455_WIEN2k/FFTW-3.3.10-intel-compilers-2023.2.1.eb new file mode 100644 index 00000000..5bdebec4 --- /dev/null +++ b/455_WIEN2k/FFTW-3.3.10-intel-compilers-2023.2.1.eb @@ -0,0 +1,26 @@ +name = 'FFTW' +version = '3.3.10' + +homepage = 'https://www.fftw.org' +description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) +in one or more dimensions, of arbitrary input size, and of both real and complex data.""" + +toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'} +toolchainopts = {'pic': True} + +source_urls = [homepage] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467'] + +# no quad precision, requires GCC v4.6 or higher +# see also +# https://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html +with_quad_prec = False + +# compilation fails on AMD systems when configuring with --enable-avx-128-fma, +# because Intel compilers do not support FMA4 instructions +use_fma4 = False + +runtest = 'check' + +moduleclass = 'numlib' diff --git a/455_WIEN2k/WIEN2k-24.1-intel-2023a.eb b/455_WIEN2k/WIEN2k-24.1-intel-2023a.eb index ed3ca7d2..4c21da55 100644 --- a/455_WIEN2k/WIEN2k-24.1-intel-2023a.eb +++ b/455_WIEN2k/WIEN2k-24.1-intel-2023a.eb @@ -1,5 +1,5 @@ name = 'WIEN2k' -version = '23.2' +version = '24.1' homepage = 'http://www.wien2k.at/' description = """The program package WIEN2k allows to perform electronic structure calculations of solids @@ -10,15 +10,9 @@ WIEN2k is an all-electron scheme including relativistic effects and has many fea toolchain = {'name': 'intel', 'version': '2023a'} sources = ['%(name)s_%(version)s.tar'] -# patches = [ -# '%(name)s-%(version)s_fix_libxc_for_lapw0_mpi.patch', -# '%(name)s-%(version)s_fix_system_stderr_redirection.patch', -# ] + checksums = [ - '15ccceea0fe64c2bb94b3e7252c36537c04c8fd7c0ae46367e837cedb5402713', # WIEN2k_23.2.tar - # '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84', # WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch - # 'eb3f987b1f839b9f10c315d3f7a57e181e46bc98bec3a18e5b9942689b75fcc7', - # # WIEN2k-23.2_fix_system_stderr_redirection.patch + '15ccceea0fe64c2bb94b3e7252c36537c04c8fd7c0ae46367e837cedb5402713', # WIEN2k_24.1.tar ] @@ -80,3 +74,10 @@ tests = [ ] moduleclass = 'chem' + +# TODO +# == 2024-11-27 15:14:02,162 build_log.py:171 ERROR EasyBuild crashed with an error (at easybuild/easybuild-framework/easybuild/base/exceptions.py:126 in __init__): Sanity check failed: no file found at '/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a/lapw0_mpi' in /scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a +# no file found at '/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a/lapw1_mpi' in /scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a +# no file found at '/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a/lapw1c_mpi' in /scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a +# no file found at '/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a/lapw2_mpi' in /scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a +# no file found at '/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a/lapw2c_mpi' in /scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/WIEN2k/24.1-intel-2023a (at easybuild/easybuild-framework/easybuild/framework/easyblock.py:3670 in _sanity_check_step)