diff --git a/easybuild/easyconfigs/n/NWChem/NWChem-7.0.0-intel-2019b-Python-3.7.4.eb b/easybuild/easyconfigs/n/NWChem/NWChem-7.0.0-intel-2019b-Python-3.7.4.eb new file mode 100644 index 00000000000..791e0dc8351 --- /dev/null +++ b/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' diff --git a/easybuild/easyconfigs/n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch b/easybuild/easyconfigs/n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch new file mode 100644 index 00000000000..3e58b0ff409 --- /dev/null +++ b/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)