{chem,numlib}[intel/2023a] WIEN2k v24.1, DFT-D3 v3.2.0, FFTW.MPI v3.3.10, ...

easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2023a.eb

@@ -0,0 +1,34 @@
+easyblock = 'MakeCp'
+
+name = 'DFT-D3'
+version = '3.2.0'
+
+homepage = 'https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3'
+description = """DFT-D3 implements a dispersion correction for density functionals, Hartree-Fock and semi-empirical
+ quantum chemical methods."""
+
+toolchain = {'name': 'intel', 'version': '2023a'}
+
+source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3']
+sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}]
+checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59']
+
+# Note that the DFT-D3 tarball is named as "dftd3.tgz" with no version
+# numbering. Also, the authors are prone (alas) to stealth upgrades, so that two
+# tarballs with the same version number can have different checksums. For this
+# reason, it is suggested to manually download and rename the tarball. The
+# checksum may also need updating from time to time.
+# Checksum last updated: 20 September 2018
+# Date tarball was reported to have been modified: 14 June 2016
+prebuildopts = "sed -i 's/OSTYPE=LINUXL/OSTYPE=LINUXI/' Makefile && "
+
+files_to_copy = [(['dftd3'], 'bin'), (['man.pdf'], 'doc')]
+
+sanity_check_paths = {
+    'files': ['bin/dftd3'],
+    'dirs': [],
+}
+
+sanity_check_commands = ['dftd3']
+
+moduleclass = 'chem'

easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-iimpi-2023a.eb

@@ -0,0 +1,19 @@
+name = 'FFTW.MPI'
+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': 'iimpi', 'version': '2023a'}
+toolchainopts = {'pic': True}
+
+source_urls = [homepage]
+sources = ['fftw-%(version)s.tar.gz']
+checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
+
+dependencies = [('FFTW', '3.3.10')]
+
+runtest = 'check'
+
+moduleclass = 'numlib'

easybuild/easyconfigs/f/FFTW/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'

easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb

@@ -0,0 +1,81 @@
+name = 'WIEN2k'
+version = '24.1'
+
+homepage = 'http://www.wien2k.at/'
+description = """The program package WIEN2k allows to perform electronic structure calculations of solids
+using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave
+((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations.
+WIEN2k is an all-electron scheme including relativistic effects and has many features."""
+
+toolchain = {'name': 'intel', 'version': '2023a'}
+
+sources = ['%(name)s_%(version)s.tar']
+patches = [
+    'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch',
+    'WIEN2k-23.2_fix_system_stderr_redirection.patch',
+]
+checksums = [
+    {'WIEN2k_24.1.tar': '15ccceea0fe64c2bb94b3e7252c36537c04c8fd7c0ae46367e837cedb5402713'},
+    {'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch': '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84'},
+    {'WIEN2k-23.2_fix_system_stderr_redirection.patch':
+     'eb3f987b1f839b9f10c315d3f7a57e181e46bc98bec3a18e5b9942689b75fcc7'},
+]
+
+download_instructions = """
+WIEN2k can be ordered at http://susi.theochem.tuwien.ac.at/index.html.
+"""
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('Perl', '5.36.1'),
+    ('DFT-D3', '3.2.0'),
+    ('ELPA', '2023.05.001'),
+    ('FFTW.MPI', '3.3.10'),
+    ('libxc', '6.2.2'),
+]
+
+osdependencies = [
+    ('glibc-devel', 'libc6-dev'),  # required for libpthread.
+    ('tcsh')
+]
+
+# remote = 'pbsssh'
+# If using a Slurm batch system it is highly recommended to use
+# 'srun -n_NP_ _EXEC_' for wien_mpirun
+wien_mpirun = 'mpirun  -np _NP_ _EXEC_'
+use_remote = False
+mpi_remote = False
+wien_granularity = True
+taskset = 'no'
+
+# Change as needed, these are the defaults
+# nmatmax = 19000
+# nume = 6000
+
+fix_perl_shebang_for = [
+    'iniel_pressure_in2reader.pl_lapw',
+    'iniel_pressure_reader.pl_lapw',
+    'setrmt_lapw',
+    'elast_setup_input.pl_lapw',
+    'bashtime2csh.pl_lapw',
+]
+
+# skip running of serial/parallel benchmark, because links to download test_case.tar.gz and mpi-benchmark.tar.gz
+# from http://www.wien2k.at/reg_user/benchmark/ that are used by WIEN2k easyblock are broken...
+runtest = False
+
+tests = [
+    # test case 1: NaCl
+    ('NaCl', '-b', '-i 100', [r'^:DIS.*0.1', r'^:ENE.*-1248.1']),
+    # test case 2: TiO2
+    ('TiO2',
+     '-b -numk 1000 -rkmax 7.5',
+     '-in1ef -cc 0.00001 -fc 0.5 -i 100',
+     [
+         r'^:ENE.*-4018.0',
+         r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
+         r'^:FGL002.*133.*total forces',
+     ]),
+]
+
+moduleclass = 'chem'