added some first basic tests for inpgen, further tests and improvements needed

tests/CMakeLists.txt

@@ -5,9 +5,11 @@ Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC
 GaAsMultiUForceXML SiFilmSlicePlotXML)
 
 set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc Fe_fccXML TiO2eels TiO2eelsXML)
+set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip) 
 
 set(Testdirs ${SerialParallelTests} ${SerialOnlyTests})
 set(ParTestdirs ${SerialParallelTests})
+set(InpTestdirs ${InpgenTests})
 
 #Check if all tests (including those running for a long time) should be executed
 if (all_tests)
@@ -15,6 +17,13 @@ if (all_tests)
     set(ParTestdirs ${Testdirs} Bi2Te3 Bi2Te3XML NiO_ldauXML)
 endif()
 
+#The inpgen tests
+#if (${INPGEN})
+foreach(test ${InpTestdirs})
+ add_test("INPGEN:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl "inpgen/${test}" "${CMAKE_BINARY_DIR}/inpgen")
+endforeach(test)
+#endif()
+
 #Add Wannier tests if fleur is compiled with Wannier support
 if (${FLEUR_USE_WANN})
     set(Testdirs ${Testdirs} Cwann CwannXML)

tests/tests/inpgen/Si_full_para/files/inp_Si_para

+Si, alpha silicon, bulk, delta project
+&input  cartesian=F /
+      0.0000000000       5.1673552752       5.1673552752
+      5.1673552752       0.0000000000       5.1673552752
+      5.1673552752       5.1673552752       0.0000000000
+      1.0000000000
+      1.0000000000       1.0000000000       1.0000000000
+
+      2
+     14       0.1250000000       0.1250000000       0.1250000000
+     14      -0.1250000000      -0.1250000000      -0.1250000000
+&atom
+  element="Si"   jri=981   lmax=12   lnonsph=6   rmt=2.1 /
+&comp
+  gmax=15.0   gmaxxc=12.5   kmax=5.0 /
+&kpt
+  div1=17   div2=17   div3=17   tkb=0.0005 /

tests/tests/inpgen/Si_full_para/test.desc

+$test_name="Inpgen Si Bulk full given para";
+$test_code="Inpgen";
+%test_requirements=("SOC",0);
+$test_stages=1;
+$test_desc=<<EOF
+Simple test of Inpgen with one steps:
+1.Generate input files where most namelists are given & compare with expected files
+EOF
+;

tests/tests/inpgen/Si_full_para/test.run1

+#juDFT Testscript
+
+jt::copyfile("files/inp_Si_para",$workdir);
+
+jt::testrun("$executable < inp_Si_para",$workdir);
+
+#now test output
+$result=jt::test_fileexists("$workdir/inp.xml");
+
+jt::stageresult($workdir,$result,"1");
+

tests/tests/inpgen/Si_plain/files/inp_Si_plain

+Si, alpha silicon, bulk, delta project
+&input  cartesian=F /
+      0.0000000000       5.1673552752       5.1673552752
+      5.1673552752       0.0000000000       5.1673552752
+      5.1673552752       5.1673552752       0.0000000000
+      1.0000000000
+      1.0000000000       1.0000000000       1.0000000000
+
+      2
+     14       0.1250000000       0.1250000000       0.1250000000
+     14      -0.1250000000      -0.1250000000      -0.1250000000

tests/tests/inpgen/Si_plain/test.desc

+$test_name="Inpgen Si Bulk";
+$test_code="Inpgen";
+%test_requirements=("SOC",0);
+$test_stages=1;
+$test_desc=<<EOF
+Simple test of Inpgen with one steps:
+1.Generate input files & check if interface right, that all files are produced that we expect. Also compare with expected files.
+EOF
+;

tests/tests/inpgen/Si_plain/test.run1

+#juDFT Testscript
+
+jt::copyfile("files/inp_Si_plain",$workdir);
+
+jt::testrun("$executable < inp_Si_plain",$workdir);
+
+#now test if inp.xml file was produced and if it contains certain features.
+$result=jt::test_fileexists("$workdir/inp.xml");
+$result+=jt::test_grepexists("$workdir/inp.xml",'filename="sym.out"');
+$result+=jt::test_grepexists("$workdir/inp.xml","relpos label=");
+
+#test interface, that all files are there. This lst should be complete
+# notice there is per default no inp file also no kpts file and no enpara file
+# also developers should be made aware if the interface is changed.
+$result=jt::test_fileexists("$workdir/out");
+$result=jt::test_fileexists("$workdir/FleurInputSchema.xsd");
+$result=jt::test_fileexists("$workdir/struct.xcf");
+$result=jt::test_fileexists("$workdir/sym.out");
+
+jt::stageresult($workdir,$result,"1");
+

tests/tests/inpgen/Si_plain_explicit/files/inp_Si_plain

+Si, alpha silicon, bulk, delta project
+&input  cartesian=F /
+      0.0000000000       5.1673552752       5.1673552752
+      5.1673552752       0.0000000000       5.1673552752
+      5.1673552752       5.1673552752       0.0000000000
+      1.0000000000
+      1.0000000000       1.0000000000       1.0000000000
+
+      2
+     14       0.1250000000       0.1250000000       0.1250000000
+     14      -0.1250000000      -0.1250000000      -0.1250000000

tests/tests/inpgen/Si_plain_explicit/test.desc

+$test_name="Inpgen Si Bulk run with explicit";
+$test_code="Inpgen";
+%test_requirements=("SOC",0);
+$test_stages=1;
+$test_desc=<<EOF
+Simple test of Inpgen with one steps:
+1.Generate input files with explicit option & compare with expected files
+EOF
+;

tests/tests/inpgen/Si_plain_explicit/test.run1

+#juDFT Testscript
+
+jt::copyfile("files/inp_Si_plain",$workdir);
+
+jt::testrun("$executable -explicit < inp_Si_plain",$workdir);
+
+#now test output
+$result=jt::test_fileexists("$workdir/inp.xml");
+
+jt::stageresult($workdir,$result,"1");
+