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{chem,numlib}[intel/2023a] WIEN2k v24.1, DFT-D3 v3.2.0, FFTW.MPI v3.3.10, ... #22133

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{chem,numlib}[intel/2023a] WIEN2k v24.1, DFT-D3 v3.2.0, FFTW.MPI v3.3.10, ... #22133

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@PetrKralCZ PetrKralCZ commented Jan 8, 2025 •
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(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#455

@PetrKralCZ
adding easyconfigs: WIEN2k-24.1-intel-2023a.eb, DFT-D3-3.2.0-intel-20…
be8390e 
…23a.eb, FFTW.MPI-3.3.10-iimpi-2023a.eb, FFTW-3.3.10-intel-compilers-2023.1.0.eb
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Updated software DFT-D3-3.2.0-intel-2023a.eb

Diff against DFT-D3-3.2.0-intel-compilers-2022.2.1.eb

easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2022.2.1.eb

diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2022.2.1.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2023a.eb
index 60c33ea0a8..eac91b100f 100644
--- a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2022.2.1.eb
+++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2023a.eb
@@ -7,9 +7,12 @@ 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-compilers', 'version': '2022.2.1'}
+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
@@ -17,9 +20,6 @@ source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3']
 # 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
-sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}]
-checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59']
-
 prebuildopts = "sed -i 's/OSTYPE=LINUXL/OSTYPE=LINUXI/' Makefile && "
 
 files_to_copy = [(['dftd3'], 'bin'), (['man.pdf'], 'doc')]
Diff against DFT-D3-3.2.0-intel-compilers-2021.4.0.eb

easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.4.0.eb

diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.4.0.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2023a.eb
index 2ef036162c..eac91b100f 100644
--- a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.4.0.eb
+++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2023a.eb
@@ -7,9 +7,12 @@ 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-compilers', 'version': '2021.4.0'}
+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
@@ -17,9 +20,6 @@ source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3']
 # 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
-sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}]
-checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59']
-
 prebuildopts = "sed -i 's/OSTYPE=LINUXL/OSTYPE=LINUXI/' Makefile && "
 
 files_to_copy = [(['dftd3'], 'bin'), (['man.pdf'], 'doc')]
Diff against DFT-D3-3.2.0-intel-compilers-2021.2.0.eb

easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.2.0.eb

diff --git a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.2.0.eb b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2023a.eb
index 98c1e9d2d9..eac91b100f 100644
--- a/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-compilers-2021.2.0.eb
+++ b/easybuild/easyconfigs/d/DFT-D3/DFT-D3-3.2.0-intel-2023a.eb
@@ -7,9 +7,12 @@ 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-compilers', 'version': '2021.2.0'}
+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
@@ -17,9 +20,6 @@ source_urls = ['https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3']
 # 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
-sources = [{'download_filename': 'dftd3.tgz', 'filename': SOURCELOWER_TGZ}]
-checksums = ['d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59']
-
 prebuildopts = "sed -i 's/OSTYPE=LINUXL/OSTYPE=LINUXI/' Makefile && "
 
 files_to_copy = [(['dftd3'], 'bin'), (['man.pdf'], 'doc')]
@@ -29,4 +29,6 @@ sanity_check_paths = {
     'dirs': [],
 }
 
+sanity_check_commands = ['dftd3']
+
 moduleclass = 'chem'

Updated software FFTW.MPI-3.3.10-iimpi-2023a.eb

Diff against FFTW.MPI-3.3.10-gompi-2024a.eb

easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2024a.eb

diff --git a/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2024a.eb b/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-iimpi-2023a.eb
index 2ed420c412..edd9aa0119 100644
--- a/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2024a.eb
+++ b/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-iimpi-2023a.eb
@@ -5,7 +5,7 @@ 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': 'gompi', 'version': '2024a'}
+toolchain = {'name': 'iimpi', 'version': '2023a'}
 toolchainopts = {'pic': True}
 
 source_urls = [homepage]
Diff against FFTW.MPI-3.3.10-gmpich-2024.06.eb

easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gmpich-2024.06.eb

diff --git a/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gmpich-2024.06.eb b/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-iimpi-2023a.eb
index 4b79e9e7c2..edd9aa0119 100644
--- a/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gmpich-2024.06.eb
+++ b/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-iimpi-2023a.eb
@@ -5,7 +5,7 @@ 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': 'gmpich', 'version': '2024.06'}
+toolchain = {'name': 'iimpi', 'version': '2023a'}
 toolchainopts = {'pic': True}
 
 source_urls = [homepage]
Diff against FFTW.MPI-3.3.10-gompi-2024.05.eb

easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2024.05.eb

diff --git a/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2024.05.eb b/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-iimpi-2023a.eb
index b6ab2a2d4f..edd9aa0119 100644
--- a/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-gompi-2024.05.eb
+++ b/easybuild/easyconfigs/f/FFTW.MPI/FFTW.MPI-3.3.10-iimpi-2023a.eb
@@ -5,7 +5,7 @@ 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': 'gompi', 'version': '2024.05'}
+toolchain = {'name': 'iimpi', 'version': '2023a'}
 toolchainopts = {'pic': True}
 
 source_urls = [homepage]

Updated software FFTW-3.3.10-intel-compilers-2023.1.0.eb

Diff against FFTW-3.3.10-GCC-13.3.0.eb

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-13.3.0.eb

diff --git a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-13.3.0.eb b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2023.1.0.eb
index bf18544e70..79fb090b48 100644
--- a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-13.3.0.eb
+++ b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2023.1.0.eb
@@ -5,13 +5,22 @@ 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': 'GCC', 'version': '13.3.0'}
+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 against FFTW-3.3.10-GCC-13.2.0.eb

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-13.2.0.eb

diff --git a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-13.2.0.eb b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2023.1.0.eb
index 32652387f8..79fb090b48 100644
--- a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-13.2.0.eb
+++ b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2023.1.0.eb
@@ -5,13 +5,22 @@ 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': 'GCC', 'version': '13.2.0'}
+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 against FFTW-3.3.10-GCC-12.3.0.eb

easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-12.3.0.eb

diff --git a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-12.3.0.eb b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2023.1.0.eb
index 4cc48a4800..79fb090b48 100644
--- a/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-GCC-12.3.0.eb
+++ b/easybuild/easyconfigs/f/FFTW/FFTW-3.3.10-intel-compilers-2023.1.0.eb
@@ -5,13 +5,22 @@ 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': 'GCC', 'version': '12.3.0'}
+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'

Updated software WIEN2k-24.1-intel-2023a.eb

Diff against WIEN2k-23.2-intel-2021b.eb

easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb
index 0dd0b641ce..5805e42863 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-23.2-intel-2021b.eb
+++ b/easybuild/easyconfigs/w/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
@@ -7,32 +7,31 @@ using density functional theory (DFT). It is based on the full-potential (linear
 ((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': '2021b'}
+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',
+    'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch',
+    'WIEN2k-23.2_fix_system_stderr_redirection.patch',
 ]
 checksums = [
-    '3a71565a4fb114a2f9af9a1710bd3160781a7566bb2746bef1ba8af372b4d7b0',  # WIEN2k_23.2.tar
-    '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84',  # WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch
-    'eb3f987b1f839b9f10c315d3f7a57e181e46bc98bec3a18e5b9942689b75fcc7',
-    # WIEN2k-23.2_fix_system_stderr_redirection.patch
+    {'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', '3.9.6'),
-    ('Perl', '5.34.0'),
+    ('Python', '3.11.3'),
+    ('Perl', '5.36.1'),
     ('DFT-D3', '3.2.0'),
-    ('ELPA', '2021.05.001'),
-    ('FFTW', '3.3.10'),
-    ('libxc', '5.1.6'),
+    ('ELPA', '2023.05.001'),
+    ('FFTW.MPI', '3.3.10'),
+    ('libxc', '6.2.2'),
 ]
 
 osdependencies = [
@@ -75,7 +74,7 @@ tests = [
      [
          r'^:ENE.*-4018.0',
          r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
-         r'^:FGL002.*15.*total forces',
+         r'^:FGL002.*133.*total forces',
      ]),
 ]
Diff against WIEN2k-21.1-intel-2021b.eb

easybuild/easyconfigs/w/WIEN2k/WIEN2k-21.1-intel-2021b.eb

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-21.1-intel-2021b.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb
index 0a988032e8..5805e42863 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-21.1-intel-2021b.eb
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb
@@ -1,5 +1,5 @@
 name = 'WIEN2k'
-version = '21.1'
+version = '24.1'
 
 homepage = 'http://www.wien2k.at/'
 description = """The program package WIEN2k allows to perform electronic structure calculations of solids
@@ -7,18 +7,18 @@ using density functional theory (DFT). It is based on the full-potential (linear
 ((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': '2021b'}
+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',
+    'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch',
+    'WIEN2k-23.2_fix_system_stderr_redirection.patch',
 ]
 checksums = [
-    '32590778440a9280322bf2dc0d63f4f42a9fc48814fa6b8b7ee2d199c94bed11',  # WIEN2k_21.1.tar
-    '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84',  # WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch
-    # WIEN2k-21.1_fix_system_stderr_redirection.patch
-    'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd',
+    {'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 = """
@@ -26,17 +26,17 @@ WIEN2k can be ordered at http://susi.theochem.tuwien.ac.at/index.html.
 """
 
 dependencies = [
-    ('Python', '3.9.6'),
-    ('Perl', '5.34.0'),
+    ('Python', '3.11.3'),
+    ('Perl', '5.36.1'),
     ('DFT-D3', '3.2.0'),
-    ('ELPA', '2021.05.001'),
-    ('FFTW', '3.3.10'),
-    ('libxc', '5.1.6'),
+    ('ELPA', '2023.05.001'),
+    ('FFTW.MPI', '3.3.10'),
+    ('libxc', '6.2.2'),
 ]
 
 osdependencies = [
-    ('glibc-devel', 'libc6-dev'),  # required for libpthread.a
-    ('tcsh'),  # required by the installer
+    ('glibc-devel', 'libc6-dev'),  # required for libpthread.
+    ('tcsh')
 ]
 
 # remote = 'pbsssh'
@@ -60,17 +60,21 @@ fix_perl_shebang_for = [
     '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 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
+    ('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.*-4018.07',
+         r'^:ENE.*-4018.0',
          r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
-         r'^:FGL002.*15.*total forces',
+         r'^:FGL002.*133.*total forces',
      ]),
 ]
Diff against WIEN2k-21.1-intel-2021a.eb

easybuild/easyconfigs/w/WIEN2k/WIEN2k-21.1-intel-2021a.eb

diff --git a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-21.1-intel-2021a.eb b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb
index 1d4834be63..5805e42863 100644
--- a/easybuild/easyconfigs/w/WIEN2k/WIEN2k-21.1-intel-2021a.eb
+++ b/easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb
@@ -1,5 +1,5 @@
 name = 'WIEN2k'
-version = '21.1'
+version = '24.1'
 
 homepage = 'http://www.wien2k.at/'
 description = """The program package WIEN2k allows to perform electronic structure calculations of solids
@@ -7,30 +7,37 @@ using density functional theory (DFT). It is based on the full-potential (linear
 ((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': '2021a'}
+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',
+    'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch',
+    'WIEN2k-23.2_fix_system_stderr_redirection.patch',
 ]
 checksums = [
-    '32590778440a9280322bf2dc0d63f4f42a9fc48814fa6b8b7ee2d199c94bed11',  # WIEN2k_21.1.tar
-    '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84',  # WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch
-    # WIEN2k-21.1_fix_system_stderr_redirection.patch
-    'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd',
+    {'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', '3.9.5'),
-    ('Perl', '5.32.1'),
+    ('Python', '3.11.3'),
+    ('Perl', '5.36.1'),
     ('DFT-D3', '3.2.0'),
-    ('ELPA', '2021.05.001'),
-    ('FFTW', '3.3.9'),
-    ('libxc', '5.1.5'),
+    ('ELPA', '2023.05.001'),
+    ('FFTW.MPI', '3.3.10'),
+    ('libxc', '6.2.2'),
 ]
 
-osdependencies = [('glibc-devel', 'libc6-dev')]  # required for libpthread.a
+osdependencies = [
+    ('glibc-devel', 'libc6-dev'),  # required for libpthread.
+    ('tcsh')
+]
 
 # remote = 'pbsssh'
 # If using a Slurm batch system it is highly recommended to use
@@ -53,17 +60,21 @@ fix_perl_shebang_for = [
     '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 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
+    ('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.*-4018.07',
+         r'^:ENE.*-4018.0',
          r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
-         r'^:FGL002.*15.*total forces',
+         r'^:FGL002.*133.*total forces',
      ]),
 ]

@PetrKralCZ PetrKralCZ mentioned this pull request Jan 8, 2025
Open
lcniel
lcniel reviewed Jan 8, 2025
View reviewed changes
easybuild/easyconfigs/w/WIEN2k/WIEN2k-24.1-intel-2023a.eb
Comment on lines +14 to +15
'WIEN2k-23.2_fix_libxc_for_lapw0_mpi.patch',
'WIEN2k-23.2_fix_system_stderr_redirection.patch',
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For 21.1 and 23.2 the version number of the patch was updated with each version of WIEN2k even though the patches themselves did not change. Maybe it's a good idea to either stick with this convention, or possibly change it retroactively? In any case it does not make much sense to have a mismatch between the version number in the patch and the easyconfig.

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@boegel boegel Jan 8, 2025 •
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As long as the patch still applies, there's no reason to introduce a copy of the patch.

We use that approach pretty consistently across easyconfig files...

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Yeah, you're right, I guess it is the older configs that should be updated in a separate PR instead.

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WIEN2k 24.1
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@PetrKralCZ @boegel @lcniel