From c70e402e86f22af107d800b33273c50096bd760b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Thu, 12 Nov 2020 12:03:16 +0100 Subject: [PATCH] new file: n/NWChem/NWChem-7.0.0-foss-2020a-Python-3.7.8.eb new file: n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch new file: n/NWChem/NWChem-7.0.2-intel-2019a.eb new file: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb --- .../NWChem-7.0.0-foss-2020a-Python-3.7.8.eb | 34 ++++++++++++++++++ .../NWChem-7.0.0_external-ga-peigs-flag.patch | 13 +++++++ n/NWChem/NWChem-7.0.2-intel-2019a.eb | 27 ++++++++++++++ .../NWChem-7.0.2-intel-2020a-Python-3.8.2.eb | 35 +++++++++++++++++++ 4 files changed, 109 insertions(+) create mode 100644 n/NWChem/NWChem-7.0.0-foss-2020a-Python-3.7.8.eb create mode 100644 n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch create mode 100644 n/NWChem/NWChem-7.0.2-intel-2019a.eb create mode 100644 n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb diff --git a/n/NWChem/NWChem-7.0.0-foss-2020a-Python-3.7.8.eb b/n/NWChem/NWChem-7.0.0-foss-2020a-Python-3.7.8.eb new file mode 100644 index 00000000..9125f813 --- /dev/null +++ b/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' diff --git a/n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch b/n/NWChem/NWChem-7.0.0_external-ga-peigs-flag.patch new file mode 100644 index 00000000..3e58b0ff --- /dev/null +++ b/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) diff --git a/n/NWChem/NWChem-7.0.2-intel-2019a.eb b/n/NWChem/NWChem-7.0.2-intel-2019a.eb new file mode 100644 index 00000000..571a3cad --- /dev/null +++ b/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' diff --git a/n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb b/n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb new file mode 100644 index 00000000..5e09b9a2 --- /dev/null +++ b/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'