Merge pull request easybuilders#19385 from smoors/20231208224922_new_…

…pr_NWChem722

{chem}[intel/2023a] NWChem v7.2.2

easybuild/easyconfigs/n/NWChem/NWChem-7.2.2-intel-2023a.eb

@@ -0,0 +1,34 @@
+name = 'NWChem'
+version = '7.2.2'
+
+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': '2023a'}
+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 = [
+    {'v7.2.2-release.tar.gz': 'a33491c8c55a60610ffab5f73e8ce5001941589548421275dabe58b6063179e7'},
+    {'NWChem-7.0.2_fix_gnumakefile.patch': '89c634a652d4c8c358f8388ac01ee441659e3c0256c39b6494e2885c91f9aca4'},
+]
+
+dependencies = [
+    ('GlobalArrays', '5.8.2'),
+    ('Python', '3.11.3'),
+]
+
+preconfigopts = 'export EXTRA_LIBS=-lutil && '
+
+modules = 'all python'
+
+moduleclass = 'chem'