Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

…asyconfigs into 20241111170916_new_pr_HOMER51

easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-5.8.2-intel-2024a.eb

@@ -0,0 +1,30 @@
+easyblock = 'ConfigureMake'
+
+name = 'GlobalArrays'
+version = '5.8.2'
+
+homepage = 'https://hpc.pnl.gov/globalarrays'
+description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model"
+
+toolchain = {'name': 'intel', 'version': '2024a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/%(name)s/ga/releases/download/']
+sources = ['v%(version)s/ga-%(version)s.tar.gz']
+checksums = ['51599e4abfe36f05cecfaffa33be19efbe9e9fa42d035fd3f866469b663c22a2']
+
+configopts = ' --with-mpi --enable-i8'
+configopts += ' --with-blas8="-L$MKLROOT/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"'
+configopts += ' --with-scalapack="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 '
+configopts += '-lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl"'
+
+# select armci network as (Comex) MPI-1 two-sided
+configopts += ' --with-mpi-ts'
+
+sanity_check_paths = {
+    'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a',
+              'lib/libcomex.a', 'lib/libga.a'],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/n/NWChem/NWChem-7.2.3-intel-2024a.eb

@@ -0,0 +1,34 @@
+name = 'NWChem'
+version = '7.2.3'
+
+homepage = 'https://nwchemgit.github.io/'
+description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
+ their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
+ parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
+ NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
+ combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
+ and relativity."""
+
+toolchain = {'name': 'intel', 'version': '2024a'}
+toolchainopts = {'i8': True}
+
+source_urls = ['https://github.com/nwchemgit/nwchem/archive/refs/tags/']
+sources = ['v%(version)s-release.tar.gz']
+patches = [
+    'NWChem-7.0.2_fix_gnumakefile.patch',
+]
+checksums = [
+    {'v7.2.3-release.tar.gz': 'fec76fbe650cdab8b00c8c1d7a5671554313e04a8e9e2fb300a7aad486910e6f'},
+    {'NWChem-7.0.2_fix_gnumakefile.patch': '89c634a652d4c8c358f8388ac01ee441659e3c0256c39b6494e2885c91f9aca4'},
+]
+
+dependencies = [
+    ('GlobalArrays', '5.8.2'),
+    ('Python', '3.12.3'),
+]
+
+preconfigopts = "export EXTRA_LIBS=-lutil && "
+
+modules = "all python"
+
+moduleclass = 'chem'

easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb

@@ -0,0 +1,24 @@
+name = 'ORCA'
+version = '6.0.1'
+versionsuffix = '-avx2'
+
+homepage = 'https://orcaforum.kofo.mpg.de'
+description = """
+ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum
+chemistry with specific emphasis on spectroscopic properties of open-shell
+molecules. It features a wide variety of standard quantum chemical methods
+ranging from semiempirical methods to DFT to single- and multireference
+correlated ab initio methods. It can also treat environmental and relativistic
+effects."""
+
+toolchain = {'name': 'gompi', 'version': '2023b'}
+
+download_instructions = "Shared build of ORCA: download from https://orcaforum.kofo.mpg.de"
+# mostly dynamically linked (SCALAPACK, OpenBLAS are still embedded)
+sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi416_avx2.tar.xz' % version.replace('.', '_')]
+checksums = [
+    # orca_6_0_1_linux_x86-64_shared_openmpi416_avx2.tar.xz
+    'f31f98256a0c6727b6ddfe50aa3ac64c45549981138d670a57e90114b4b9c9d2',
+]
+
+moduleclass = 'chem'

easybuild/easyconfigs/r/rclone/rclone-1.68.1.eb

@@ -0,0 +1,34 @@
+easyblock = 'GoPackage'
+
+name = 'rclone'
+version = '1.68.1'
+
+homepage = 'https://rclone.org'
+
+description = """
+ Rclone is a command line program to sync files and directories to and from
+ a variety of online storage services
+"""
+
+toolchain = SYSTEM
+
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['26259526855a12499d00e3a3135ee95e7aeb3ecf2f85886d8c837a2e7b236226']
+
+builddependencies = [('Go', '1.22.1', '', SYSTEM)]
+
+postinstallcmds = [
+    "mkdir -p %(installdir)s/share/{doc,man/man1}",
+    "cp README.* MANUAL.* %(installdir)s/share/doc/",
+    "cp rclone.1 %(installdir)s/share/man/man1/",
+]
+
+sanity_check_paths = {
+    'files': ['bin/rclone', 'share/doc/README.md', 'share/man/man1/rclone.1'],
+    'dirs': []
+}
+
+sanity_check_commands = ['rclone --version']
+
+moduleclass = 'tools'

easybuild/easyconfigs/v/VTune/VTune-2024.3.0.eb

@@ -0,0 +1,25 @@
+
+name = 'VTune'
+version = '2024.3.0'
+
+homepage = 'https://www.intel.com/content/www/us/en/developer/tools/oneapi/vtune-profiler.html'
+description = """Intel® VTune™ Profiler optimizes application performance, system performance,
+ and system configuration for HPC, cloud, IoT, media, storage, and more."""
+
+toolchain = SYSTEM
+
+# By downloading, you accept the Intel End User License Agreement
+# (https://software.intel.com/content/www/us/en/develop/articles/end-user-license-agreement.html)
+# accept_eula = True
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/IRC_NAS/d7e1fdb1-cfc7-40fb-bf46-3719e9372d67/']
+sources = ['l_oneapi_vtune_p_%(version)s.31_offline.sh']
+checksums = ['da9f45ee4a5ea337756e85e58e40b235417cffbca6813cf224db49061947253d']
+
+sanity_check_paths = {
+    'files': ['%(namelower)s/%(version_major_minor)s/bin64/amplxe-perf'],
+    'dirs': ['%(namelower)s/%(version_major_minor)s/bin64',
+             '%(namelower)s/%(version_major_minor)s/lib64',
+             '%(namelower)s/%(version_major_minor)s/include/intel64']
+}
+
+moduleclass = 'tools'

easybuild/easyconfigs/v/VTune/VTune-2025.0.0.eb

@@ -0,0 +1,24 @@
+name = 'VTune'
+version = '2025.0.0'
+
+homepage = 'https://software.intel.com/en-us/vtune'
+description = """Intel VTune Amplifier XE is the premier performance profiler for C, C++, C#, Fortran,
+ Assembly and Java."""
+
+toolchain = SYSTEM
+
+# By downloading, you accept the Intel End User License Agreement
+# (https://software.intel.com/content/www/us/en/develop/articles/end-user-license-agreement.html)
+# accept_eula = True
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/IRC_NAS/e7797b12-ce87-4df0-aa09-df4a272fc5d9/']
+sources = ['intel-vtune-%(version)s.1130_offline.sh']
+checksums = ['6742e5c6b1cd6e4efb794bde5d995ba738be1a991ac84678e0efca04fc080074']
+
+sanity_check_paths = {
+    'files': ['%(namelower)s/%(version_major_minor)s/bin64/amplxe-perf'],
+    'dirs': ['%(namelower)s/%(version_major_minor)s/bin64',
+             '%(namelower)s/%(version_major_minor)s/lib64',
+             '%(namelower)s/%(version_major_minor)s/include/intel64']
+}
+
+moduleclass = 'tools'