Commit c70e402e authored by Lukáš Krupčík's avatar Lukáš Krupčík
Browse files

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
parent feac4556
Pipeline #14374 passed with stage
in 32 seconds
# 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'
# 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)
# 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'
# 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'
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