From 487740c25c6ecce63fe96bcd99ad20c8d8ccbb47 Mon Sep 17 00:00:00 2001
From: maxim-masterov <maxim.vadimovich@gmail.com>
Date: Tue, 22 Oct 2024 16:57:57 +0200
Subject: [PATCH] Add NWchem for 2024a

---
 .../GlobalArrays-5.8.2-intel-2024a.eb         | 30 ++++++++++++++++
 .../n/NWChem/NWChem-7.2.3-intel-2024a.eb      | 34 +++++++++++++++++++
 2 files changed, 64 insertions(+)
 create mode 100644 easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-5.8.2-intel-2024a.eb
 create mode 100644 easybuild/easyconfigs/n/NWChem/NWChem-7.2.3-intel-2024a.eb

diff --git a/easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-5.8.2-intel-2024a.eb b/easybuild/easyconfigs/g/GlobalArrays/GlobalArrays-5.8.2-intel-2024a.eb
new file mode 100644
index 00000000000..40829149482
--- /dev/null
+++ b/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'
diff --git a/easybuild/easyconfigs/n/NWChem/NWChem-7.2.3-intel-2024a.eb b/easybuild/easyconfigs/n/NWChem/NWChem-7.2.3-intel-2024a.eb
new file mode 100644
index 00000000000..7b3190a3cd4
--- /dev/null
+++ b/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'