small demo run script for tutorial 5

.gitignore

@@ -16,9 +16,6 @@
 *.so
 *.dylib
 *.dll
-!libs/tl2jl.dylib
-!tools/test/jl/tl2jl.dylib
-!tools/test/jl/tl2jl.so
 
 # Fortran module files
 *.mod
@@ -34,31 +31,16 @@
 *.exe
 *.out
 *.app
-
-# External libraries
-ext/**
-plugins/**
-!ext/.dir
-!plugins/.dir
-!plugins/qtas.py
+*.bin
 
 # Temporary files
 tmp/**
 !tmp/.dir
 build/**
-tools/structfact/build/**
-tools/magstructfact/build/**
-tools/magsgbrowser/build/**
-tools/pol/build/**
 *.pyc
 .DS_Store
 *.csv
 
-# Temporary lexer/parser files
-cliparser_impl.*
-clilexer_impl.*
-stack.hh
-
 # Temporary tex files
 *.log
 *.aux

mcstas/run_tut5.sh

+#!/bin/bash
+#
+# @author Tobias Weber <tweber@ill.fr>
+# @date mar-21
+# @license GPLv3, see 'LICENSE' file
+#
+
+# number of neutrons
+num_neutrons=1e8
+
+# compile and run the simulation
+run_compilers=1
+run_simulations=1
+
+# number of processes
+hw_processes=$(nproc)
+let num_processes=${hw_processes}-1
+
+# tools
+MCSTAS_COMP=$(which mcstas)
+MPI_COMP=$(which mpicc)
+MPI_RUN=$(which mpirun)
+
+INSTR_FILE="Tut5_Reso.instr"
+C_FILE="${INSTR_FILE%.instr}.c"
+BIN_FILE="${INSTR_FILE%.instr}.bin"
+OUT_DIR="Tut5_sim"
+
+
+# use default number of processes if automatic determination failed
+if [ "${num_processes}" = "" ]; then
+	num_processes=4
+fi
+
+
+# check if the compilers could be found
+if [ "${MCSTAS_COMP}" = "" ] || [ "${MPI_COMP}" = "" ] || [ "${MPI_RUN}" = "" ]; then
+	echo -e "McStas or MPI compilers could not be found."
+	exit -1
+fi
+
+
+# compile the simulation
+if [ "$run_compilers" != 0 ]; then
+	# cleanup previous files
+	rm -fv ${C_FILE}
+	rm -fv ${BIN_FILE}
+
+	echo -e "\n================================================================================"
+	echo -e "Compiling ${INSTR_FILE} -> ${C_FILE}."
+	echo -e "================================================================================"
+	if ! ${MCSTAS_COMP} --verbose -o ${C_FILE} ${INSTR_FILE}; then
+		echo -e "Failed compiling instrument file."
+		exit -1
+	fi
+
+	echo -e "\n================================================================================"
+	echo -e "Compiling ${C_FILE} -> ${BIN_FILE}."
+	echo -e "================================================================================"
+	if ! ${MPI_COMP} -march=native -O2 -time -DUSE_MPI -o ${BIN_FILE} ${C_FILE} -lm; then
+		echo -e "Failed compiling C file."
+		exit -1
+	fi
+fi
+
+
+# run the simulation
+if [ "$run_simulations" != 0 ]; then
+	# cleanup output directory
+	rm -rfv ${OUT_DIR}
+
+	echo -e "\n================================================================================"
+	echo -e "Running simulation ${BIN_FILE}, directory: ${OUT_DIR}, number of processes: ${num_processes}."
+	echo -e "================================================================================"
+
+	# non-mpi call would be:
+	# mcrun --ncount=${num_neutrons} --dir=${OUT_DIR} ${INSTR_FILE}
+
+	if ! ${MPI_RUN} --use-hwthread-cpus -v -np ${num_processes} ${BIN_FILE} \
+		--ncount=${num_neutrons} --format=McStas --dir=${OUT_DIR} \
+		src_lam=4.5
+	then
+		echo -e "Simulation failed."
+		exit -1
+	fi
+
+	# show results
+	python3 ../tascalc/cov.py "${OUT_DIR}/reso.dat"
+fi