From b97592a8c7035ab3c4ca71f8a0909f47b7d53c07 Mon Sep 17 00:00:00 2001
From: Wirawan Purwanto <wpurwant@turing.hpc.odu.edu>
Date: Wed, 14 Apr 2021 11:36:44 -0400
Subject: [PATCH] * Copied "build04" nwchem build script from ODU container
 repo.

  This is taken from commit #a278c9cb246fc267f93018e607856c1141942d32
  from ODU container repo. No changes were made at all.
---
 ...wbuild04-ARCMI-MPI-internal-blas-lapack.sh | 94 +++++++++++++++++++
 1 file changed, 94 insertions(+)
 create mode 100755 wahab/builds/nwchem/nwbuild04-ARCMI-MPI-internal-blas-lapack.sh

diff --git a/wahab/builds/nwchem/nwbuild04-ARCMI-MPI-internal-blas-lapack.sh b/wahab/builds/nwchem/nwbuild04-ARCMI-MPI-internal-blas-lapack.sh
new file mode 100755
index 0000000..f373d0c
--- /dev/null
+++ b/wahab/builds/nwchem/nwbuild04-ARCMI-MPI-internal-blas-lapack.sh
@@ -0,0 +1,94 @@
+#!/bin/bash
+#
+# 20210401 - First version, forked off nwbuild03-ARMCI-MPI.sh
+# 20210407 - Updated to use basic compiler insteead of MPI wrapper
+
+    source /etc/container_runtime/buildtime
+
+#  WORK_DIR=$(mktemp -d /tmp/install.XXXX)
+#  cd $WORK_DIR
+  
+    load_mpich
+
+    # nwchem build system requires basic compilers instead of mpiXXX compiler wrapper
+    load_conda
+    export CC=x86_64-conda_cos6-linux-gnu-gcc
+    export CXX=x86_64-conda_cos6-linux-gnu-g++
+    export FC=x86_64-conda_cos6-linux-gnu-gfortran
+
+    export NWCHEM_TOP=/opt/nwchem.build04c
+    export NWCHEM_MODULES="all python"
+    export NWCHEM_TARGET=LINUX64
+
+    COMPILER_DIR=$NWCHEM_TOP/compilers
+    mkdir -p $COMPILER_DIR
+    if ! test -e $COMPILER_DIR/gcc; then ln -sf $(which $CC) $COMPILER_DIR/gcc; fi
+    if ! test -e $COMPILER_DIR/g++; then ln -sf $(which $CXX) $COMPILER_DIR/g++; fi
+    if ! test -e $COMPILER_DIR/gfortran; then ln -sf $(which $FC) $COMPILER_DIR/gfortran; fi
+
+    # Make this THE path to find gcc, g++, and gfortran:
+    PATH=$COMPILER_DIR:$PATH
+    # Override the compiler's names to point to the CONDA-provided toolchains
+    export CC=gcc
+    export CXX=g++
+    export FC=gfortran
+    echo PATH=$PATH
+
+    test -d $NWCHEM_TOP/src || lazy_unarchive $NWCHEM_TOP /cm/shared/containers/srcs/nwchem/v7.0.0-release.tar.gz 1
+    test -d $NWCHEM_TOP/src/tools/ga-5.7.1 || lazy_unarchive $NWCHEM_TOP/src/tools  /cm/shared/containers/srcs/nwchem/ga-5.7.1.tar.gz
+
+    # scale down: do not use external LAPACK or BLAS
+    export USE_MPI=y
+    export USE_NOIO=y
+    export USE_SCALAPACK=n
+    export USE_PYTHON64=y
+    # FORCE:
+    export USE_INTERNALBLAS=y
+
+    export ARMCI_NETWORK=ARMCI
+
+    export SCALAPACK_SIZE=8
+    export BLAS_SIZE=8
+
+    #export SCALAPACK="-lmkl_scalapack_ilp64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lgomp -lpthread -lm -ldl"
+    #export SCALAPACK_LIB="$SCALAPACK"
+
+    #export BLASOPT="-lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl"
+    #export LAPACK_LIB=$BLASOPT
+
+    export PYTHONHOME=/opt/conda
+    export PYTHONVERSION=2.7
+
+    unset CFLAGS
+    unset CXXFLAGS
+    unset CPPFLAGS
+    unset FCFLAGS
+    unset FFLAGS
+
+    export LDFLAGS="-L /opt/conda/lib"  # -L /opt/armci-mpi/lib"
+    #export CFLAGS="-I /opt/armci-mpi/include"
+    #export CXXFLAGS="-I /opt/armci-mpi/include"
+    # https://wiki.mpich.org/armci-mpi/index.php/NWChem
+    #export EXTERNAL_ARMCI_PATH=/opt/nwchem.ARMCI/external-armci # /armci-mpi
+    # without -lpthread it failed to detect armci
+    # Hack the link option so that libpthread is included after armci
+    export EXTERNAL_ARMCI_PATH="/opt/armci-mpi\\ -larmci\\ -lpthread"
+    # Not needed anymore:
+    #export PATH=/opt/conda/bin:$PATH
+
+    cd /opt/conda/bin
+    ln -s python-config python2.7-config
+
+    cd $NWCHEM_TOP/src
+
+    make nwchem_config
+    # Not needed anymore:
+    #sed -i config/makefile.h \
+    #    -e 's:-i8:-fdefault-integer-8:'
+
+    echo "Compiler locations:"
+    echo "CC = $CC => $(which $CC)"
+    echo "FC = $FC => $(which $FC)"
+    echo "PATH = $PATH"
+
+    make