Added Fe_1lXML test

tests/CMakeLists.txt

 enable_testing()
 
-set(Testdirs CuBulk CuBulkXML Fe_1l Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc)
-set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe-Atom CuBand CuBandXML CuDOS CuDOSXML)
+set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc)
+set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML)
 set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC)
 
 #The serial tests

tests/tests/Fe_1l/test.desc

 $test_name="Fleur Fe Monolayer";
 $test_code="Fleur";
 %test_requirements=("SOC",0);
-$test_stages=2;
+$test_stages=1;
 $test_desc=<<EOF
 Simple test of Fleur with one step:
 1.Generate a starting density and run a single iteration and compare convergence, fermi-energy & total energy

tests/tests/Fe_1l/test.run1

@@ -13,4 +13,4 @@ $result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",-0
 $result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.68,0.01);
 $result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *1",": *([^ ]*)",18.1,0.5);
 
-jt::stageresult($workdir,$result,"2");
+jt::stageresult($workdir,$result,"1");

tests/tests/Fe_1lXML/files/enpara

+     energy parameters for window 1 spin 1 mix=  1.000000
+     atom     s        p        d        f
+ -->  1  -0.21189 -0.22276 -0.27582 -0.24757 change: TTTT skiplo:   0
+  vacuum parameter= -0.22738 change: T second vacuum= -0.22738
+     energy parameters for window 1 spin 2 mix=  1.000000
+     atom     s        p        d        f
+ -->  1  -0.19368 -0.18712 -0.16807 -0.17348 change: TTTT skiplo:   0
+  vacuum parameter= -0.19223 change: T second vacuum= -0.19223

tests/tests/Fe_1lXML/files/inp.xml

+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<fleurInput fleurInputVersion="0.27">
+   <comment>
+      Fe Monolayer Ag lattice constant
+   </comment>
+   <calculationSetup>
+      <cutoffs Kmax="3.80000000" Gmax="11.60000000" GmaxXC="9.60000000" numbands="0"/>
+      <scfLoop itmax="1" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
+      <coreElectrons ctail="T" frcor="F" kcrel="0"/>
+      <magnetism jspins="2" l_noco="F" l_J="F" swsp="F" lflip="F"/>
+      <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
+      <expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
+      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
+      <bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
+         <kPointCount count="8" gamma="F"/>
+      </bzIntegration>
+      <energyParameterLimits ellow="-.80000000" elup=".50000000"/>
+   </calculationSetup>
+   <cell>
+      <symmetryFile filename="sym.out"/>
+      <filmLattice scale="1.00000000" latnam="squ" dVac="5.79000000" dTilda="9.68000000">
+         <a1>5.458864500000</a1>
+         <vacuumEnergyParameters vacuum="1" spinUp="-.25000000" spinDown="-.25000000"/>
+      </filmLattice>
+   </cell>
+   <xcFunctional name="pbe" relativisticCorrections="F"/>
+   <atomSpecies>
+      <species name="Fe-1" element="Fe" atomicNumber="26" coreStates="7" magMom="2.20000000" flipSpin="T">
+         <mtSphere radius="2.59000000" gridPoints="623" logIncrement=".01900000"/>
+         <atomicCutoffs lmax="10" lnonsphr="8"/>
+         <energyParameters s="4" p="4" d="3" f="4"/>
+      </species>
+   </atomSpecies>
+   <atomGroups>
+      <atomGroup species="Fe-1">
+         <filmPos>.000000000000 .000000000000 .000000000000</filmPos>
+         <force calculate="T" relaxXYZ="TTT"/>
+      </atomGroup>
+   </atomGroups>
+   <output dos="F" band="F" vacdos="F" slice="F">
+      <checks vchk="F" cdinf="F" disp="F"/>
+      <densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
+      <vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
+      <plotting iplot="F" score="F" plplot="F"/>
+      <chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
+      <specialOutput form66="F" eonly="F" bmt="F"/>
+   </output>
+</fleurInput>

tests/tests/Fe_1lXML/files/sym.out

+           2           1 T     ! nop,nop2,symor 
+!  1
+    1    0    0        0.00000
+    0    1    0        0.00000
+    0    0    1        0.00000
+!  2
+   -1    0    0        0.00000
+    0   -1    0        0.00000
+    0    0   -1        0.00000

tests/tests/Fe_1lXML/test.desc

+$test_name="Fleur Fe Monolayer";
+$test_code="Fleur";
+%test_requirements=("SOC",0);
+$test_stages=1;
+$test_desc=<<EOF
+Simple test of Fleur with XML input with one step:
+1.Generate a starting density and run a single iteration and compare convergence, fermi-energy & total energy
+EOF
+;

tests/tests/Fe_1lXML/test.run1

+#juDFT Testscript
+#The following arguments are passed: executable, working directory
+
+jt::copyfile("files/inp.xml",$workdir);
+jt::copyfile("files/enpara",$workdir);
+jt::copyfile("files/sym.out",$workdir);
+	
+jt::testrun("$executable -xmlInput",$workdir);
+
+#now test output
+$result=jt::test_grepexists("$workdir/out","it= *1 *is completed");
+$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",-0.242,0.005);
+$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.68,0.01);
+$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *1",": *([^ ]*)",18.1,0.5);
+
+jt::stageresult($workdir,$result,"1");