#!/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