# Run Alchemical tests for orac 

# ----------------------------------------------------------------------
#  user serviceable
# ----------------------------------------------------------------------

# Define here the executable created with `make <TARGET>' (see $(O_SRC)/Makefile) 

COMP=INTEL
O_BIN=$(COMP)-FFTW-OMP/orac
# parallel
O_BIN_P=$(COMP)-FFTW-OMP-MPI/orac

# ORAC root
O_ROOT=../..
# sources dir
O_SRC=$(O_ROOT)/src
ORAC=$(O_SRC)/$(O_BIN)
ORAC_P=$(O_SRC)/$(O_BIN_P)

# Number of processors in parallel run:
NP=4

# ----------------------------------------------------------------------

TEMP_FILES=\
  *~ \
  test.tt* \
  ?.pdb \
  *.out \
  *.tpgprm \
  *.wrk \
  bennett


default: $(ORAC) $(ORAC_P) 
	@ ./do_all.bash $(ORAC) $(ORAC_P) 

# view differences 

diff: diff-s 

diff-s: 
	diff OUT_TEST OUT



$(ORAC) $(ORAC_P): 
	@ echo "-------------------------------------------------------------------------"
	@ echo "WARNING: the ORAC executable ("$@") is missing or outdated"
	@ echo "Make sure you created it in the src directory, using config.H in this dir"
	@ echo "Hints:"
	@ echo "  (a) check the name and path of ORAC or ORAC_P at the top of ./Makefile"
	@ echo "  (b) compare the copy of 'config.H' in this directory "
	@ echo "      to the one in "$(O_SRC)", and if they differ do:"
	@ echo "         cp ./config.H "$(O_SRC)
	@ echo "         cd "$(O_SRC)"; ./configure [options] ; make"
	@ echo "-------------------------------------------------------------------------"


