From 57529ad96e461d376207b8d88084a1fe953d3736 Mon Sep 17 00:00:00 2001
From: broeder <j.broeder@fz-juelich.de>
Date: Tue, 16 Jan 2018 11:39:18 +0100
Subject: [PATCH] added some first basic tests for inpgen, further tests and
 improvements needed

---
 tests/CMakeLists.txt                          |  9 ++++++++
 .../inpgen/Si_full_para/files/inp_Si_para     | 17 +++++++++++++++
 tests/tests/inpgen/Si_full_para/test.desc     |  9 ++++++++
 tests/tests/inpgen/Si_full_para/test.run1     | 11 ++++++++++
 .../tests/inpgen/Si_plain/files/inp_Si_plain  | 11 ++++++++++
 tests/tests/inpgen/Si_plain/test.desc         |  9 ++++++++
 tests/tests/inpgen/Si_plain/test.run1         | 21 +++++++++++++++++++
 .../Si_plain_explicit/files/inp_Si_plain      | 11 ++++++++++
 .../tests/inpgen/Si_plain_explicit/test.desc  |  9 ++++++++
 .../tests/inpgen/Si_plain_explicit/test.run1  | 11 ++++++++++
 10 files changed, 118 insertions(+)
 create mode 100644 tests/tests/inpgen/Si_full_para/files/inp_Si_para
 create mode 100644 tests/tests/inpgen/Si_full_para/test.desc
 create mode 100644 tests/tests/inpgen/Si_full_para/test.run1
 create mode 100644 tests/tests/inpgen/Si_plain/files/inp_Si_plain
 create mode 100644 tests/tests/inpgen/Si_plain/test.desc
 create mode 100644 tests/tests/inpgen/Si_plain/test.run1
 create mode 100644 tests/tests/inpgen/Si_plain_explicit/files/inp_Si_plain
 create mode 100644 tests/tests/inpgen/Si_plain_explicit/test.desc
 create mode 100644 tests/tests/inpgen/Si_plain_explicit/test.run1

diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
index af1dca50..f15b5d19 100644
--- a/tests/CMakeLists.txt
+++ b/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 ${Testdirs} Cwann CwannXML)
diff --git a/tests/tests/inpgen/Si_full_para/files/inp_Si_para b/tests/tests/inpgen/Si_full_para/files/inp_Si_para
new file mode 100644
index 00000000..5e468e19
--- /dev/null
+++ b/tests/tests/inpgen/Si_full_para/files/inp_Si_para
@@ -0,0 +1,17 @@
+Si, alpha silicon, bulk, delta project
+&input  cartesian=F /
+      0.0000000000       5.1673552752       5.1673552752
+      5.1673552752       0.0000000000       5.1673552752
+      5.1673552752       5.1673552752       0.0000000000
+      1.0000000000
+      1.0000000000       1.0000000000       1.0000000000
+
+      2
+     14       0.1250000000       0.1250000000       0.1250000000
+     14      -0.1250000000      -0.1250000000      -0.1250000000
+&atom
+  element="Si"   jri=981   lmax=12   lnonsph=6   rmt=2.1 /
+&comp
+  gmax=15.0   gmaxxc=12.5   kmax=5.0 /
+&kpt
+  div1=17   div2=17   div3=17   tkb=0.0005 /
diff --git a/tests/tests/inpgen/Si_full_para/test.desc b/tests/tests/inpgen/Si_full_para/test.desc
new file mode 100644
index 00000000..8d9e0b0a
--- /dev/null
+++ b/tests/tests/inpgen/Si_full_para/test.desc
@@ -0,0 +1,9 @@
+$test_name="Inpgen Si Bulk full given para";
+$test_code="Inpgen";
+%test_requirements=("SOC",0);
+$test_stages=1;
+$test_desc=<<EOF
+Simple test of Inpgen with one steps:
+1.Generate input files where most namelists are given & compare with expected files
+EOF
+;
diff --git a/tests/tests/inpgen/Si_full_para/test.run1 b/tests/tests/inpgen/Si_full_para/test.run1
new file mode 100644
index 00000000..faa512c7
--- /dev/null
+++ b/tests/tests/inpgen/Si_full_para/test.run1
@@ -0,0 +1,11 @@
+#juDFT Testscript
+
+jt::copyfile("files/inp_Si_para",$workdir);
+
+jt::testrun("$executable < inp_Si_para",$workdir);
+
+#now test output
+$result=jt::test_fileexists("$workdir/inp.xml");
+
+jt::stageresult($workdir,$result,"1");
+
diff --git a/tests/tests/inpgen/Si_plain/files/inp_Si_plain b/tests/tests/inpgen/Si_plain/files/inp_Si_plain
new file mode 100644
index 00000000..b0278647
--- /dev/null
+++ b/tests/tests/inpgen/Si_plain/files/inp_Si_plain
@@ -0,0 +1,11 @@
+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
diff --git a/tests/tests/inpgen/Si_plain/test.desc b/tests/tests/inpgen/Si_plain/test.desc
new file mode 100644
index 00000000..7d1d4da0
--- /dev/null
+++ b/tests/tests/inpgen/Si_plain/test.desc
@@ -0,0 +1,9 @@
+$test_name="Inpgen Si Bulk";
+$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
+;
diff --git a/tests/tests/inpgen/Si_plain/test.run1 b/tests/tests/inpgen/Si_plain/test.run1
new file mode 100644
index 00000000..1ad2f930
--- /dev/null
+++ b/tests/tests/inpgen/Si_plain/test.run1
@@ -0,0 +1,21 @@
+#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,$result,"1");
+
diff --git a/tests/tests/inpgen/Si_plain_explicit/files/inp_Si_plain b/tests/tests/inpgen/Si_plain_explicit/files/inp_Si_plain
new file mode 100644
index 00000000..b0278647
--- /dev/null
+++ b/tests/tests/inpgen/Si_plain_explicit/files/inp_Si_plain
@@ -0,0 +1,11 @@
+Si, alpha silicon, bulk, delta project
+&input  cartesian=F /
+      0.0000000000       5.1673552752       5.1673552752
+      5.1673552752       0.0000000000       5.1673552752
+      5.1673552752       5.1673552752       0.0000000000
+      1.0000000000
+      1.0000000000       1.0000000000       1.0000000000
+
+      2
+     14       0.1250000000       0.1250000000       0.1250000000
+     14      -0.1250000000      -0.1250000000      -0.1250000000
diff --git a/tests/tests/inpgen/Si_plain_explicit/test.desc b/tests/tests/inpgen/Si_plain_explicit/test.desc
new file mode 100644
index 00000000..a9f0d137
--- /dev/null
+++ b/tests/tests/inpgen/Si_plain_explicit/test.desc
@@ -0,0 +1,9 @@
+$test_name="Inpgen Si Bulk run with explicit";
+$test_code="Inpgen";
+%test_requirements=("SOC",0);
+$test_stages=1;
+$test_desc=<<EOF
+Simple test of Inpgen with one steps:
+1.Generate input files with explicit option & compare with expected files
+EOF
+;
diff --git a/tests/tests/inpgen/Si_plain_explicit/test.run1 b/tests/tests/inpgen/Si_plain_explicit/test.run1
new file mode 100644
index 00000000..98048a48
--- /dev/null
+++ b/tests/tests/inpgen/Si_plain_explicit/test.run1
@@ -0,0 +1,11 @@
+#juDFT Testscript
+
+jt::copyfile("files/inp_Si_plain",$workdir);
+
+jt::testrun("$executable -explicit < inp_Si_plain",$workdir);
+
+#now test output
+$result=jt::test_fileexists("$workdir/inp.xml");
+
+jt::stageresult($workdir,$result,"1");
+
-- 
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