Merge branch 'it4i-karolina'

d/DFT-D4/DFT-D4-3.2.0-remove_module_id.patch

@@ -0,0 +1,26 @@
+# The separate mod directory isn't helpful for a EB install since we install a unique version per compiler anyway.
+# The pkg-config file can just include one path anyway
+# so separating out the (compiler specific) mod files won't help either way.
+# Author: mikael.ohman@chalmers.se
+--- meson.build.orig	2021-05-10 23:11:21.509151845 +0200
++++ meson.build	2021-05-10 23:32:55.890484048 +0200
+@@ -79,17 +79,16 @@
+     dftd4_header,
+   )
+ 
+-  module_id = meson.project_name() / fc_id + '-' + fc.version()
+   meson.add_install_script(
+     find_program(files('config'/'install-mod.py')),
+-    get_option('includedir') / module_id,
++    get_option('includedir'),
+   )
+ 
+   pkg = import('pkgconfig')
+   pkg.generate(
+     dftd4_lib,
+     description: 'Generally Applicable Atomic-Charge Dependent London Dispersion Correction',
+-    subdirs: ['', module_id],
++    subdirs: [''],
+   )
+ 
+   asciidoc = find_program('asciidoctor', required: false)

d/DFT-D4/DFT-D4-3.6.0-intel-2022b-Python-3.10.8.eb

@@ -0,0 +1,46 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'MesonNinja'
+
+name = 'DFT-D4'
+version = '3.6.0'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4'
+description = """Generally Applicable Atomic-Charge Dependent London Dispersion Correction."""
+
+toolchain = {'name': 'intel', 'version': '2022b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+   toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['https://github.com/dftd4/dftd4/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+patches = ['DFT-D4-3.2.0-remove_module_id.patch']
+checksums = [
+    '0e3e8d5f9e9e5414b9979967c074c953706053832e551d922c27599e7324bace',  # v3.6.0.tar.gz
+    '8c3c81338cb57972580e4cf3db307aa2e44b8b3f6d1ba7ae24fa9d807490a93b',  # DFT-D4-3.2.0-remove_module_id.patch
+]
+
+builddependencies = [
+    ('Ninja', '1.11.1'),
+    ('Meson', '0.64.0'),
+]
+
+dependencies = [
+    ('Python', '3.10.8'),
+]
+
+configopts = '-Dpython=true -Dfortran_link_args=-qopenmp -Dapi_v2=true'
+
+sanity_check_paths = {
+    'files': ['bin/dftd4', 'lib/libdftd4.a', 'lib/libdftd4.%s' % SHLIB_EXT, 'include/dftd4.mod'],
+    'dirs': [],
+}
+
+sanity_check_commands = ["dftd4 --version"]
+
+moduleclass = 'chem'

d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb

@@ -44,6 +44,11 @@ sources = [
         'extract_cmd': local_external_extract % ('slakos', 'slakos'),
     },
 ]
+checksums = [
+    '31d5a488843a05d8589a375307a2832c1fc938f9f7d830c45a062726659e7b0a',
+    '9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823'
+]
+
 
 builddependencies = [
     ('CMake', '3.18.4'),

d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb

@@ -47,6 +47,10 @@ sources = [
 builddependencies = [
     ('CMake', '3.18.4'),
 ]
+checksums = [
+    'e73aa698ff951b59f7fe2ea027b292bae16abf545c9fdbb11b5b5127f04a3c10',
+    '9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823'
+]
 
 dependencies = [
 #    ('Python', '3.8.6'),

f/Forge/Forge-23.0.2.eb

@@ -0,0 +1,49 @@
+# IT4Innovations
+# !!! --include-easyblocks /apps/easybuild/it4i-easyblocks/easyblocks/a/allineabase.py !!!
+# LK 2023
+
+easyblock = 'AllineaBase'
+
+name = 'Forge'
+version = "23.0.2"
+
+homepage = 'http://www.allinea.com/products/develop-allinea-forge'
+description = """Allinea Forge is the local_complete toolsuite for software development
+- with everything needed to debug, profile, optimize, edit and build C, C++
+and FORTRAN applications on Linux for high performance - from single threads through
+to local_complex parallel HPC codes with MPI, OpenMP, threads or CUDA.
+"""
+
+toolchain = SYSTEM
+
+source_urls = [
+    # Use manually downloaded sources
+    # http://content.allinea.com/downloads/allinea-reports-latest-Redhat-6.0-x86_64.tar
+    # and rename it to format %(namelower)s-%(version)s.tar, so
+    # forge-7.0.4.tar.
+]
+sources = ['linaro-forge-%(version)s-linux-x86_64.tar']
+checksums = ['565f0c073c6c8cbb06c062ca414e3f6ff8c6ca6797b03d247b030a9fbc55a5b1']
+
+skipsteps = ['configure', 'build']
+
+postinstallcmds = [
+    'ln -s /apps/licenses/Arm/Licence %(installdir)s/licences/Licence.16312',
+    'ln -s /apps/licenses/PerformanceReports/Licence %(installdir)s/licences/Licence.16313',
+]
+
+sanity_check_paths = {
+    'files': [
+        'bin/ddt-client',
+        'bin/map',
+        'bin/ddt',
+        #'bin/ddt-debugger',
+        #'bin/ddt-debugger-ll',
+        #'bin/ddt-debugger-mps',
+        'bin/ddt-mpirun',
+        'bin/forge',
+        'bin/make-profiler-libraries'],
+    'dirs': ['lib'],
+}
+
+moduleclass = 'debugger'

l/LAPACK/LAPACK-3.10.0-GCC-12.2.0.eb

@@ -0,0 +1,19 @@
+# IT4Innovations
+# LK 2023
+
+name = 'LAPACK'
+version = '3.10.0'
+
+homepage = 'https://www.netlib.org/lapack/'
+description = """LAPACK is written in Fortran90 and provides routines for solving systems of
+ simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue
+ problems, and singular value problems."""
+
+toolchain = {'name': 'GCC', 'version': '12.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/Reference-LAPACK/lapack/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['328c1bea493a32cac5257d84157dc686cc3ab0b004e2bea22044e0a59f6f8a19']
+
+moduleclass = 'numlib'

p/PyTorch/PyTorch-1.11.0-fosscuda-2020b.eb

@@ -35,7 +35,7 @@ patches = [
     'PyTorch-1.11.0_disable_failing_jit_cuda_fuser_tests.patch',
 ]
 checksums = [
-    None,  # can't add proper SHA256 checksum, because source tarball is created locally after recursive 'git clone'
+    'c5bf5b9e24f3884335c9e30878a763ec31e1ed429904d966c07265b86a16ba7b',  # can't add proper SHA256 checksum, because source tarball is created locally after recursive 'git clone'
     'b899aa94d9e60f11ee75a706563312ccefa9cf432756c470caa8e623991c8f18',  # PyTorch-1.7.0_avoid-nan-in-test-torch.patch
     '622cb1eaeadc06e13128a862d9946bcc1f1edd3d02b259c56a9aecc4d5406b8a',  # PyTorch-1.7.0_disable-dev-shm-test.patch
     '89ac7a8e9e7df2e64cf8404fe3a279f5e9b759fee41c9de3aaff9c22f385c2c6',  # PyTorch-1.8.1_dont-use-gpu-ccc-in-test.patch
@@ -70,7 +70,7 @@ dependencies = [
     ('protobuf', '3.14.0'),
     ('protobuf-python', '3.14.0'),
     ('pybind11', '2.6.0'),
-    ('SciPy-bundle', '2020.11'),
+#    ('SciPy-bundle', '2020.11'),
     ('typing-extensions', '3.7.4.3'),
     ('PyYAML', '5.3.1'),
     ('MPFR', '4.1.0'),

v/VASP/VASP-6.2.0-intel-2020b.eb

@@ -25,6 +25,14 @@ sources = ['%(namelower)s.%(version)s.tgz']
 
 prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
 
+# DFTD4
+prebuildopts += 'echo "#DFTD4"'
+prebuildopts += 'echo "CPP_OPTIONS += -DDFTD4 " >> makefile.include && '
+prebuildopts += 'echo "DFTD4_ROOT  ?= /path/to/your/dft4/installation" >> makefile.include && '
+prebuildopts += 'echo "LLIBS       += -L$(DFTD4_ROOT)/build -ldftd4" >> makefile.include && '
+prebuildopts += 'echo "INCS        += -I$(DFTD4_ROOT)/libdftd4.a.p" >> makefile.include && '
+
+
 # Makefile uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
 

v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb

@@ -0,0 +1,70 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.4.2'
+versionsuffix = "-DFT-D4"
+
+homepage = 'http://www.vasp.at'
+docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
+
+toolchain = {'name': 'intel', 'version': '2022b'}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s.tgz']
+patches = ['VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch']
+checksums = [
+    {'vasp.%(version)s.tgz': 'b704637f7384673f91adfbc803edc5cc7fe736d9623453461f7cdc29b123410e'},
+    {'VASP-%(version)s-NVHPC-23.5-CUDA-12.2.0-adjust-makefile.patch':
+     'dfc717642ae2ce9b04ed78439fc4d1072dc0d08df4aca2da881b944f2e75625e'},
+]
+
+# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. 
+dependencies = [
+    ('HDF5', '1.14.0'),
+    ('Wannier90', '3.1.0', '-serial'),
+    ('DFT-D4', '3.6.0', '-Python-3.10.8'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# DFTD4
+prebuildopts += 'echo "" >> makefile.include &&'
+prebuildopts += 'echo "#DFTD4"  >> makefile.include && '
+prebuildopts += 'echo "CPP_OPTIONS += -DDFTD4 " >> makefile.include && '
+prebuildopts += 'echo "DFTD4_ROOT  ?= $EBROOTDFTMIND4 " >> makefile.include && '
+prebuildopts += 'echo "LLIBS       += $( shell pkg-config --libs dftd4) -ldftd4 " >> makefile.include && '
+prebuildopts += 'echo "INCS        += $( shell pkg-config ---flags dftd4)" >> makefile.include && '
+
+# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'chem'

w/Wannier90/Wannier90-3.1.0-intel-2022b-serial.eb

@@ -0,0 +1,39 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'MakeCp'
+
+name = 'Wannier90'
+version = '3.1.0'
+versionsuffix = '-serial'
+
+homepage = 'http://www.wannier.org'
+description = """A tool for obtaining maximally-localised Wannier functions"""
+
+toolchain = {'name': 'intel', 'version': '2022b'}
+toolchainopts = {'usempi': True}
+
+github_account = 'wannier-developers'
+source_urls = [GITHUB_LOWER_SOURCE]
+sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}]
+patches = ['Wannier90_3x_ignore_makeinc.patch']
+checksums = [
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+    '561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e',  # Wannier90_3x_ignore_makeinc.patch
+]
+
+buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
+buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" '
+
+# compile serial version for use with VASP per
+# https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+#buildopts += 'COMMS=mpi'
+
+files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')]
+
+sanity_check_paths = {
+    'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'],
+    'dirs': []
+}
+
+moduleclass = 'chem'