~nickpapior/siesta/tddft-work

#

# test makefile template

# for creating different tests with different

# list elements

#

# This makefile implements a simplistic way of

# running a list of elements.

#

# The list of elements must be provided in the

# variable:

#   LIST

# while the fdf-flag to be runned should be named

#   FDF_LIST

 

 

MPI=mpirun -np 2

SIESTA=../../../siesta

 

# Example for BSC runs

#

#MPI=mpirun -np 2

#SIESTA= ../../../siesta

 

# Make compatibility layer for old test-runs

ifeq ($(strip $(firstword $(SIESTA))),mpirun)

MPI=

endif

ifeq ($(strip $(firstword $(SIESTA))),mpiexec)

MPI=

endif

 

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

REFERENCE_DIR?=../../../Tests/Reference

REFERENCE_CHECKER?=../cmp_digest.sh

 

label=work

 

 

.PHONY: completed

 

# Create list of jobs

_JOBS = $(addprefix completed_$(label)_,$(LIST))

 

# Create completed jobs target

completed: $(_JOBS)

 

.PHONY: $(_JOBS)

 

$(_JOBS): completed_$(label)_%:

        @echo ">>>> Running $(name)_$* test..."

        @if [ -d $(label)_$* ] ; then rm -rf $(label)_$* ; fi; mkdir $(label)_$*

        @if [ -n "$(EXTRAFILES)" ] ; then cp -f $(EXTRAFILES) $(label)_$* ; fi

        @for i in `cat $(name).pseudos` ; do \

          echo "    ==> Copying pseudopotential file for $$i..." ;\

          ln ../Pseudos/$$i.psf $(label)_$*/$$i.psf ;\

         done

        @echo "    ==> Running SIESTA as $(MPI) $(SIESTA) -L $(name)_$* -fdf XML.Write -fdf $(FDF_LIST):$* ../$(name).fdf"

        @(cd $(label)_$* ; $(MPI) $(SIESTA) -L $(name)_$* -fdf XML.Write -fdf $(FDF_LIST):$* ../$(name).fdf 2>&1 > $(name)_$*.out ) \

          && touch completed_$(label)_$*

        @if [ -f completed_$(label)_$* ] ; then cp $(label)_$*/$(name)_$*.out $(label)_$*/$(name)_$*.xml .;\

           echo "    ===> SIESTA finished successfully";\

         else \

           echo " **** Test $(name)_$* did not complete successfully";\

         fi

 

check: completed check-only

 

# Create list of jobs

_CHECK_JOBS = $(addprefix check-only-,$(LIST))

 

check-only: $(_CHECK_JOBS)

$(_CHECK_JOBS): check-only-%:

        @echo "    ==> Running check for system $(name)_$*"

        @REFERENCE_DIR=$(REFERENCE_DIR) sh $(REFERENCE_CHECKER) $(name)_$*.out

 

_CLEAN_JOBS = $(addprefix clean-,$(LIST))

 

clean: $(_CLEAN_JOBS)

$(_CLEAN_JOBS): clean-%:

        @echo ">>>> Cleaning $(name)_$* test..."

        rm -rf $(label)_$* completed_$(label)_$* $(name)_$*.out $(name)_$*.xml