#!/bin/bash

# Issue the stopairss command on ^C

trap stop_check SIGINT 

function stop_check ()
{
    return
}

function check_cmd ()
{
if command -v $1 &>/dev/null; then
    echo $1' +'
else
    echo $1' - '$2
fi
return
}

echo 'Essential:'
echo
check_cmd airss.pl   "Add AIRSS/bin to your path"
check_cmd run.pl     "Add AIRSS/bin to your path"
check_cmd crud.pl    "Add AIRSS/bin to your path"
check_cmd castep2res "Add AIRSS/bin to your path"
check_cmd buildcell  "Compile buildcell (make ; make install ; make neat), and add AIRSS/bin to your path"
check_cmd cryan      "Compile cryan (make ; make install ; make neat), and add AIRSS/bin to your path"
check_cmd pp3        "Compile pp3 (make ; make install ; make neat), and add AIRSS/bin to your path"
check_cmd cabal      "Compile cabal (make ; make install ; make neat), and add AIRSS/bin to your path"
check_cmd symmol     "Patch and install symmol: https://www.mtg.msm.cam.ac.uk/files/symmol.zip"
check_cmd md5sum     "Install md5sum"
check_cmd bc         "Install bc"

echo
echo 'Recommended:'
echo
check_cmd castep     "Install castep: http://www.castep.org/"
check_cmd optados    "Install optados: http://www.tcm.phy.cam.ac.uk/~ajm255/optados/index.html"
check_cmd qhull      "Install qhull from package manager, or: http://www.qhull.org/"
check_cmd qconvex    "Install qhull from package manager, or: http://www.qhull.org/"
check_cmd xmgrace    "Install grace from package manager or: http://plasma-gate.weizmann.ac.il/Grace/"
check_cmd Rscript    "Install R/Rscript and ggtern from package manager or: https://cran.r-project.org/"
check_cmd obabel     "Install openbabel from package manager or: https://openbabel.org/wiki/Category:Installation"

echo 
echo 'Optional:'
echo
check_cmd pw.x       "Install Quantum Espresso: https://www.quantum-espresso.org/download"
check_cmd vasp       "Install VASP: https://www.vasp.at/"
check_cmd gulp       "Install gulp: http://gulp.curtin.edu.au/gulp/"
check_cmd cif2cell   "Install cif2cell from: http://cif2cell.sourceforge.net/"
echo
echo 'Very optional:'
echo
check_cmd lammps     "Install lammps: http://lammps.sandia.gov/"
check_cmd hull       "Install hull: http://www.netlib.org/voronoi/hull.html"
check_cmd off_util   "Install antiprism: http://www.antiprism.com/files/antiprism-0.24.1.tar.gz"


echo
echo 'Pseudopotentials:'
echo
if [[ -f $PSPOT_DIR/H_00PBE.usp ]]; then
    echo $PSPOT_DIR' +'
else
    echo "pspot - set \$PSPOT_DIR to location of the CASTEP pspot directory"
fi
echo
echo 'Spawn file:'
echo
if [[ -f ~/.spawn ]]; then
    echo '.spawn +'
else
    echo '.spawn - '
fi

rm -fr .check
mkdir .check

echo
echo '--------------------'
echo 'Tests run in .check:'
echo '--------------------'
echo
echo 'Running example 1.1 (Crystals):'
echo
cp -r examples/1.1 .check
cd .check/1.1
airss.pl -pp3 -max 2 -seed Al
ca -r
cd ../..

echo
echo 'Running example 1.2 (Clusters):'
echo
cp -r examples/1.2 .check
cd .check/1.2
airss.pl -pp3 -cluster -max 2 -seed Al
ca -r
cd ../..

if command -v gulp &>/dev/null; then
    echo
    echo 'Running example 2.1 (Gulp):'
    echo
    cp -r examples/2.1 .check
    cd .check/2.1
    airss.pl -gulp -max 2 -seed C2
    ca -r
    cd ../..
    
else
    echo
    echo 'Skipping example 2.1 (Gulp)'
    echo
fi

if command -v castep &>/dev/null; then
    echo
    echo 'Running example 3.1a (Castep) - please wait, this is a DFT calculation:'
    echo
    cp -r examples/3.1 .check/3.1a
    cd .check/3.1a
    sed 's/KPOINTS_MP_SPACING 0.07/KPOINTS_MP_SPACING 0.1/g' C2.cell > temp.cell ; mv temp.cell C2.cell
    sed 's/geom_max_iter        : 20/geom_max_iter        : 5/g' C2.param > temp.param ; mv temp.param C2.param
    airss.pl -press 100 -max 1 -step 0 -keep -seed C2
    if `cat trash/*.err 2>/dev/null| grep -q 'not in keyword list'`; then
	echo 'Keywords not recognised, upgrade to CASTEP 17, or greater'
    else
	cat trash/*.err 2>/dev/null
    fi
    ca -r
    cd ../..

    if command -v mpirun &>/dev/null; then
	nt=`getconf _NPROCESSORS_ONLN 2>/dev/null || getconf NPROCESSORS_ONLN 2>/dev/null || echo 1`
	np=`echo $nt/2|bc`
	echo
	echo 'Running example 3.1b (mpi Castep on '$np' cores):'
	echo
	cp -r examples/3.1 .check/3.1b
	cd .check/3.1b
	sed 's/KPOINTS_MP_SPACING 0.07/KPOINTS_MP_SPACING 0.1/g' C2.cell > temp.cell ; mv temp.cell C2.cell
	sed 's/geom_max_iter        : 20/geom_max_iter        : 5/g' C2.param > temp.param ; mv temp.param C2.param
	airss.pl -press 100 -mpinp $np -max 1 -step 0 -keep -seed C2
	if `cat trash/*.err 2>/dev/null| grep -q 'not in keyword list'`; then
	    echo 'Keywords not recognised, upgrade to CASTEP 17, or greater'
	else
	    cat trash/*.err 2>/dev/null
	fi
	ca -r
	cd ../..
		
    else
	echo
	echo 'Skipping example 3.1b (mpi Castep)'
	echo
    fi
    
else
    echo
    echo 'Skipping example 3.1a (Castep)'
    echo
fi