From f9d350aa7c3e42a7a8bca69068aec68030d10deb Mon Sep 17 00:00:00 2001
From: Wirawan Purwanto <wpurwant@turing.hpc.odu.edu>
Date: Tue, 20 Apr 2021 00:29:27 -0400
Subject: [PATCH] * Added make-based install procedure for nwchem 7.0.0.

---
 wahab/builds/nwchem/Install-nwchem.mak | 86 ++++++++++++++++++++++++++
 1 file changed, 86 insertions(+)
 create mode 100755 wahab/builds/nwchem/Install-nwchem.mak

diff --git a/wahab/builds/nwchem/Install-nwchem.mak b/wahab/builds/nwchem/Install-nwchem.mak
new file mode 100755
index 0000000..e5d6a14
--- /dev/null
+++ b/wahab/builds/nwchem/Install-nwchem.mak
@@ -0,0 +1,86 @@
+#!/usr/bin/make -f
+# -*- makefile -*-
+#
+# Installer for nwchem
+# 20210415
+# Wirawan Purwanto
+#
+# CAUTION: This is a GNU makefile.
+
+NWCHEM_VERSION = 7.0.0
+INSTALL_ROOT_DIR = /shared/apps/manual/nwchem/7.0.0
+TOOLCHAIN_COMBO = gcc7.3-openmpi3.1.4
+BUILD_VARIANT = LINUX64.OPENIB.internalblas
+DESTDIR = $(INSTALL_ROOT_DIR)/$(TOOLCHAIN_COMBO)/$(BUILD_VARIANT)
+DATADIR = $(INSTALL_ROOT_DIR)/data
+
+# FIXME: not same flexibility as above
+# FIXME: need to build on a dedicated (symlinked) dir
+# `/shared/apps/manual/nwchem/7.0.0/_BUILD` because one of the functions
+# in nwchem is not flexible.
+BUILD_DIR = /scratch/$(USER)/BUILD/nwchem7/$(TOOLCHAIN_COMBO)/prod-nwchem.OPENIB
+
+
+# commands
+INSTALL = install -o root -g root
+INSTALL = install
+RSYNC   = rsync
+
+
+# Detect if we are running as ROOT
+ROOT_USER := $(shell if [ "`id -ur`" = 0 ]; then echo yes; else echo no; fi)
+
+
+# default target
+all-install all: nwchem-bin nwchem-data
+
+
+# Install instruction:
+# https://nwchemgit.github.io/Compiling-NWChem.html#general-site-installation
+
+nwchem-bin: $(DESTDIR)/bin/nwchem
+
+$(DESTDIR)/bin/nwchem: $(BUILD_DIR)/bin/LINUX64/nwchem
+	mkdir -p -v $$(dirname "$@")
+	$(INSTALL) -m 755 -p $< $@
+	if [ "x$(ROOT_USER)" = xyes ]; then chown -R root.root $@; fi
+
+NWCHEM_DATA_FILES = \
+    $(DATADIR) \
+    $(DATADIR)/libraries \
+    $(DATADIR)/libraryps \
+
+
+nwchem-data: $(NWCHEM_DATA_FILES)
+
+# We have to use rsync because install can't be used to copy
+# a directory tree.
+# Args:
+#     $@ = destination directory
+#     $< = source directory
+#
+# CAVEAT: By default all regular files will have 644 attr and directories 755.
+define proc_install_tree
+	mkdir -p $@
+	$(RSYNC) -av $</. $@
+	find $@ -type d -exec chmod 755 '{}' \;
+	find $@ -type f -exec chmod 644 '{}' \;
+	if [ "x$(ROOT_USER)" = xyes ]; then chown -R root.root $@; fi
+endef
+
+$(DATADIR): $(BUILD_DIR)/src/data
+	$(proc_install_tree)
+
+$(DATADIR)/libraries: $(BUILD_DIR)/src/basis/libraries
+	$(proc_install_tree)
+
+$(DATADIR)/libraryps: $(BUILD_DIR)/src/nwpw/libraryps
+	$(proc_install_tree)
+
+# Undocumented. See:
+# nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw_DF_get_qmesh_filename.F
+$(DATADIR)/nwpw/xc/vdw-DF/vdw_qmesh.dat: $(BUILD_DIR)/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/vdw_qmesh.dat
+	mkdir -p -v $$(dirname "$@")
+	$(INSTALL) -m 644 -p $< $@
+	if [ "x$(ROOT_USER)" = xyes ]; then chown -R root.root $@; fi
+