GAMESS-US-20230930-R2-iofb-2023a.eb

# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
# Author: Grigory Shamov, University of Manitoba / ComputeCanada
# 
# A recipe for GAMESS-US without interactive Easyblock
# 
# The recent version of GAMESS seem to not require actvte.x anymore
# So providing install.info as a patch seems to work. Change the patch for a given system.
# It is difficult to keep track of hardcoded Fortran options in the "comp" to make EB toolchain options work
# Therefore a CPU dispatch for linux64 ifort -axCORE-AVX512,CORE-AVX2  is added as comp.patch
# For running GAMESS, rungms-dev is used, and copied over rungms. install.info should BTW refer to
# the final installation directory for it to work; thus at the build time, it is overridden 
# in the prebuild and make steps.
#
# OpenMPI should be 4.x , better 4.1, for mixed mode to work properly support for "yield" is needed.
# The runmgs-dev patch contains hardcoded UCX pml and osc options! A variable GMS_OPENMPI_FLAGS can be used
# to override them, depending on the fabric drivers used.
# As an alternative, OMPI_ options may be added to install.info patch, which gets sourced by runmgs-dev.
#
# As of GAMESS 2023 R1, it seems to do away with Makefile.in and just uses a big Makefile. 
# GAS: to avoid patch quirkiness in different EB versions, copy tuple is used for install.info and rungms
#

easyblock = 'MakeCp'
name = 'GAMESS-US'
version = "20230930-R2"

homepage = 'https://www.msg.chem.iastate.edu/GAMESS/GAMESS.html'
description = """
The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. This version of GAMESS-US is built with Intel compilers, mixed DDI, and OpenMPI 4.1. 
"""

toolchain = {'name': 'iofb', 'version': '2023a'}
toolchainopts = {'openmp': False }

sources = ['gamess-current-%(version)s.tar.gz']
patches = [ 
'compddi-GAMESS-US-20230630-R1.patch',
'comp-GAMESS-US-20230630-R1.patch',
'gms-files-20230630-R1.patch',
( 'install.info-20230930-R2', 'gamess/install.info' ),
('rungms-dev_openmpi-20230630-R1', 'gamess/rungms' ),
]
checksums = [
    {'gamess-current-20230930-R2.tar.gz': '2b7cf4af17fb2eab5bf3609bf820437728cd36d87f44857dce25bafa9e9622ad'},
    {'compddi-GAMESS-US-20230630-R1.patch': '585cb39c60b95829ce48531dc88079ebef3bff17c7208b493d2e15b1671b1b16'},
    {'comp-GAMESS-US-20230630-R1.patch': '59d77526cb382e390ec72f32edf17d94df823b4b0aad0b0b8734b16fb9f2df18'},
    {'gms-files-20230630-R1.patch': '6fe58ad83c06434e49832427ed8b436d12971336b72dec8b8faa385c9fbb738f'},
    {'install.info-20230930-R2': 'f111b64b9296489b1606bf46c2df15f473d2624b7cd6c14ef2bb900a061d9c48'},
    {'rungms-dev_openmpi-20230630-R1': 'f94458267675fbc49694f886b69fae6ca85033fd546636b3d198e54116018921'},
]

start_dir = 'gamess'

prebuildopts = ' sed -i "s/set MATHLIBS=.*/set MATHLIBS=\"\"/g" lked && '
prebuildopts += ' cd %(builddir)s/gamess &&  EBROOTGAMESSMINUS=%(builddir)s/gamess make ddi GMS_PATH=%(builddir)s/gamess&& EBROOTGAMESSMINUS=%(builddir)s/gamess make modules GMS_PATH=%(builddir)s/gamess && EBROOTGAMESSMINUS=%(builddir)s/gamess'

buildopts = 'GMS_PATH=%(builddir)s/gamess GMS_BUILD_PATH=%(builddir)s/gamess && chmod 755 %(builddir)s/gamess/rungms '

parallel = 24

files_to_copy = [
    'gamess.00.x', 'rungms', 'gms-files.csh', 'runall', 'CITATION.md', 'VERSION.md',
     'tests', 'auxdata', 'tools', 'install.info', 'DEVELOPERS.md', 'bin/my_ipcrm',
     'docs-hardware.txt',  'docs-input.txt',  'docs-intro.txt',  'docs-prog.txt',  'docs-references.txt',  'docs-tests.txt',
]

postinstallcmds = [
    "/cvmfs/soft.computecanada.ca/easybuild/bin/setrpaths.sh --path %(installdir)s ",
]

sanity_check_paths = { 'files': ["rungms", "gamess.00.x", "gms-files.csh", "install.info", "runall", ], 'dirs': ['tests', 'auxdata', 'tools',  ], }

modextrapaths = { 'PATH': '', }

moduleclass = 'chem'