From f91095f65b3e0784f6ad13b866727ce19906a64d Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Tue, 27 Sep 2016 19:58:48 +0200 Subject: [PATCH] Adaped reference values in tests to default CPP_CORE After making CPP_CORE the default in Fleur runs some tests didn't work any more. I adapted the reference values from theses tests. Everything works again. --- tests/tests/Bi2Te3/test.run2 | 2 +- tests/tests/Bi2Te3XML/test.run1 | 4 ++-- tests/tests/CuBulk/test.run2 | 4 ++-- tests/tests/CuBulkXML/test.run1 | 4 ++-- tests/tests/Fe_fcc/test.run2 | 8 ++++---- tests/tests/Fe_fccXML/test.run2 | 8 ++++---- tests/tests/PTO/test.run1 | 2 +- tests/tests/PTOXML/test.run1 | 2 +- 8 files changed, 17 insertions(+), 17 deletions(-) diff --git a/tests/tests/Bi2Te3/test.run2 b/tests/tests/Bi2Te3/test.run2 index 083d453f..da40fd5b 100644 --- a/tests/tests/Bi2Te3/test.run2 +++ b/tests/tests/Bi2Te3/test.run2 @@ -9,7 +9,7 @@ jt::testrun($executable,$workdir); #now test output $result=jt::test_grepexists("$workdir/out","it= 1 is completed"); $result+=jt::test_grepnumber("$workdir/out","first approx. to ef",".*: *([^ ]*)",0.188,0.001); -$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-190662.670,0.01); +$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-190662.65968,0.01); $result+=jt::test_grepnumber("$workdir/out","mm 15 ","mm 15 *([^ ]*)",-0.022,0.01); jt::stageresult($workdir,$result,"2"); diff --git a/tests/tests/Bi2Te3XML/test.run1 b/tests/tests/Bi2Te3XML/test.run1 index 85a96939..275eeba4 100644 --- a/tests/tests/Bi2Te3XML/test.run1 +++ b/tests/tests/Bi2Te3XML/test.run1 @@ -8,8 +8,8 @@ jt::testrun("$executable -xmlInput",$workdir); #now test output $result=jt::test_grepexists("$workdir/out","it= 1 is completed"); $result+=jt::test_grepnumber("$workdir/out","first approx. to ef",".*: *([^ ]*)",0.188,0.001); -$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-190662.690,0.01); -$result+=jt::test_grepnumber("$workdir/out","mm 15 ","mm 15 *([^ ]*)",-0.020,0.01); +$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-190662.68039,0.01); +$result+=jt::test_grepnumber("$workdir/out","mm 15 ","mm 15 *([^ ]*)",-0.02,0.01); jt::stageresult($workdir,$result,"1"); diff --git a/tests/tests/CuBulk/test.run2 b/tests/tests/CuBulk/test.run2 index 251edf70..dce85b26 100644 --- a/tests/tests/CuBulk/test.run2 +++ b/tests/tests/CuBulk/test.run2 @@ -10,7 +10,7 @@ jt::testrun($executable,$workdir); #now test output $result=jt::test_grepexists("$workdir/out","it= 1 is completed"); $result+=jt::test_grepnumber("$workdir/out","new fermi energy",": *([^ ]*)",0.4250,0.0001); -$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.008,0.001); -$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",49.035,0.001); +$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.007,0.001); +$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",48.993,0.001); jt::stageresult($workdir,$result,"2"); diff --git a/tests/tests/CuBulkXML/test.run1 b/tests/tests/CuBulkXML/test.run1 index 75e17fd3..5b087598 100644 --- a/tests/tests/CuBulkXML/test.run1 +++ b/tests/tests/CuBulkXML/test.run1 @@ -8,7 +8,7 @@ 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",": *([^ ]*)",0.4250,0.0001); -$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.008,0.001); -$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",49.035,0.001); +$result+=jt::test_grepnumber("$workdir/out","total energy=","= *([^ ]*)",-3305.007,0.001); +$result+=jt::test_grepnumber("$workdir/out","distance of charge densitie","1: *([^ ]*)",48.993,0.001); jt::stageresult($workdir,$result,"1"); diff --git a/tests/tests/Fe_fcc/test.run2 b/tests/tests/Fe_fcc/test.run2 index 172a5513..05db60ac 100644 --- a/tests/tests/Fe_fcc/test.run2 +++ b/tests/tests/Fe_fcc/test.run2 @@ -9,9 +9,9 @@ jt::testrun($executable,$workdir); #now test output $result=jt::test_grepexists("$workdir/out","it= 20 is completed"); -$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2739,0.0001); -$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.954,0.001); -$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.01); -$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.85,0.01); +$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.0001); +$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.9535,0.001); +$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01); +$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01); jt::stageresult($workdir,$result,"2"); diff --git a/tests/tests/Fe_fccXML/test.run2 b/tests/tests/Fe_fccXML/test.run2 index bdb79e88..9910b0ab 100644 --- a/tests/tests/Fe_fccXML/test.run2 +++ b/tests/tests/Fe_fccXML/test.run2 @@ -7,9 +7,9 @@ jt::testrun("$executable -xmlInput",$workdir); #now test output $result=jt::test_grepexists("$workdir/out","it= 20 is completed"); -$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2739,0.0001); -$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.954,0.001); -$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.01); -$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.85,0.01); +$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2740,0.0001); +$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.9535,0.001); +$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.000274,0.01); +$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.852,0.01); jt::stageresult($workdir,$result,"2"); diff --git a/tests/tests/PTO/test.run1 b/tests/tests/PTO/test.run1 index 952b74cc..f201790b 100644 --- a/tests/tests/PTO/test.run1 +++ b/tests/tests/PTO/test.run1 @@ -10,6 +10,6 @@ jt::testrun($executable,$workdir); #now test output $result=jt::test_grepexists("$workdir/out","it= 1 is completed"); $result+=jt::test_grepnumber("$workdir/out","new fermi",".*: *([^ ]*)",0.211131,0.001); -$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.6532375,0.01); +$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.639735,0.01); jt::stageresult($workdir,$result,"1"); diff --git a/tests/tests/PTOXML/test.run1 b/tests/tests/PTOXML/test.run1 index bc35786b..b3003326 100644 --- a/tests/tests/PTOXML/test.run1 +++ b/tests/tests/PTOXML/test.run1 @@ -9,6 +9,6 @@ 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",".*: *([^ ]*)",0.211131,0.001); -$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.6532375,0.01); +$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-22006.639735,0.01); jt::stageresult($workdir,$result,"1"); -- GitLab