Merge pull request #10479 from Micket/20200424202414_new_pr_NWChem700

{chem}[intel/2019b] NWChem v7.0.0 w/ Python 3.7.4

easybuild/easyconfigs/n/NWChem/NWChem-7.0.0-intel-2019b-Python-3.7.4.eb

@@ -0,0 +1,40 @@
+name = 'NWChem'
+version = '7.0.0'
+versionsuffix = '-Python-%(pyver)s'
+local_verdate = '2020-02-26'
+local_revision = '2c9a1c7c'
+
+homepage = 'http://www.nwchem-sw.org'
+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': '2019b'}
+toolchainopts = {'i8': True}
+
+source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
+sources = ['nwchem-%%(version)s-release.revision-%s-src.%s.tar.bz2' % (local_revision, local_verdate)]
+patches = [
+    'NWChem_fix-date.patch',
+    'NWChem-7.0.0_external-ga-peigs-flag.patch',
+]
+checksums = [
+    # nwchem-7.0.0-release.revision-2c9a1c7c-src.2020-02-26.tar.bz2
+    '1046e13a4c7f95860c8e8fac2b4d80657900ecd07a8242943d564048ce303514',
+    '215ec54f6132f2c9306bd636456722a36f0f1d98a67a0c8cbd10c5d1eed68feb',  # NWChem_fix-date.patch
+    '68d6e3f8d71635a9a4fb2ec07cdcf18683598358ccc4c3a01c2da8e36ebc8c0a',  # NWChem-7.0.0_external-ga-peigs-flag.patch
+]
+
+dependencies = [
+    ('GlobalArrays', '5.7.2', '-peigs'),
+    ('Python', '3.7.4'),
+]
+
+preconfigopts = 'export EXTRA_LIBS=-lutil && '
+
+modules = 'all python'
+
+moduleclass = 'chem'

easybuild/easyconfigs/n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch

@@ -0,0 +1,13 @@
+# Fixes incorrect peigs checking flag for ga-config
+# Author: Mikael Öhman
+--- src/config/makefile.h.orig	2020-04-24 19:42:34.310637564 +0200
++++ src/config/makefile.h	2020-04-24 19:44:09.418426211 +0200
+@@ -110,7 +110,7 @@
+           $(error )
+        endif
+ #check peigs interface       
+-       GA_HAS_PEIGS = $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --enable-peigs | awk '/yes/ {print "Y"}')
++       GA_HAS_PEIGS = $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --use_peigs | awk '/1/ {print "Y"}')
+        GA_HAS_SCALAPACK = $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --use_scalapack | awk '/1/ {print "Y"}')
+        ifneq ($(GA_HAS_PEIGS),Y)
+        ifneq ($(GA_HAS_SCALAPACK),Y)