Merge branch 'it4i-barbora'

n/NWChem/NWChem-7.0.0-foss-2020a-Python-3.7.8.eb

@@ -0,0 +1,34 @@
+# IT4Innovations 2020
+# LK
+
+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': 'foss', 'version': '2020a'}
+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',
+]
+
+dependencies = [
+    ('Python', '3.7.8'),
+]
+
+modules = 'all python'
+
+moduleclass = 'chem'

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)

n/NWChem/NWChem-7.0.2-intel-2019a.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2020
+# LK
+
+name = 'NWChem'
+version = '7.0.2'
+
+homepage = 'http://www.nwchem-sw.org'
+description = """NWChem aims to provide its users with local_computational chemistry tools that are scalable both in
+ their ability to treat large scientific local_computational chemistry problems efficiently, and in their use of available
+ parallel local_computing resources from high-performance parallel superlocal_computers 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': '2019a'}
+toolchainopts = {'i8': True}
+
+source_urls = ['https://github.com/nwchemgit/nwchem/archive']
+sources = ['v7.0.2-release.tar.gz']
+
+patches = [
+    'NWChem_fix-date.patch',
+]
+
+modules = 'all'
+
+moduleclass = 'chem'

n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb

@@ -0,0 +1,35 @@
+# IT4Innovations 2020
+# LK
+
+name = 'NWChem'
+version = '7.0.2'
+versionsuffix = '-Python-%(pyver)s'
+
+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': '2020a'}
+toolchainopts = {'i8': True}
+
+source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
+sources = ['v%(version)s-release.tar.gz']
+patches = [
+    'NWChem_fix-date.patch',
+#    'NWChem-7.0.0_external-ga-peigs-flag.patch',
+]
+
+dependencies = [
+#    ('GlobalArrays', '5.7.2'),
+    ('Python', '3.8.2'),
+]
+
+#preconfigopts = 'export EXTRA_LIBS=-lutil && '
+
+modules = 'all python'
+
+moduleclass = 'chem'