From 75dba91188a775569a6e9f8c1dd16cf8fae2bab2 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 16:03:24 +0100 Subject: [PATCH 01/27] require runtest package --- requirements.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/requirements.txt b/requirements.txt index 4da6e8b3..36035a41 100644 --- a/requirements.txt +++ b/requirements.txt @@ -4,3 +4,4 @@ pyparsing pyyaml sphinx sphinx_rtd_theme +runtest From 3dfc4409da206a0da713b4bf289a7a0ca2330b3d Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 16:07:09 +0100 Subject: [PATCH 02/27] rm trailing whitespace --- test/CMakeLists.txt | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 12c95d0e..f161e5cd 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -15,8 +15,8 @@ set (PYTHON_INSTDIR ${PROJECT_SOURCE_DIR}/src/gimic) configure_file(${CMAKE_SOURCE_DIR}/src/gimic.in ${CMAKE_CURRENT_BINARY_DIR}/gimic @ONLY ) -execute_process(COMMAND - chmod 755 ${CMAKE_CURRENT_BINARY_DIR}/gimic OUTPUT_QUIET) +execute_process(COMMAND + chmod 755 ${CMAKE_CURRENT_BINARY_DIR}/gimic OUTPUT_QUIET) # Configure input configure_file(${CMAKE_CURRENT_SOURCE_DIR}/vectors.inp.in @@ -31,17 +31,17 @@ configure_file(${CMAKE_CURRENT_SOURCE_DIR}/test.py.in ${CMAKE_CURRENT_BINARY_DIR}/test.py @ONLY ) execute_process( - COMMAND chmod 755 ${CMAKE_CURRENT_BINARY_DIR}/test.py + COMMAND chmod 755 ${CMAKE_CURRENT_BINARY_DIR}/test.py OUTPUT_QUIET - ) + ) configure_file(${CMAKE_CURRENT_SOURCE_DIR}/PyGimicTest.py.in ${CMAKE_CURRENT_BINARY_DIR}/PyGimicTest.py @ONLY ) execute_process( - COMMAND chmod 755 ${CMAKE_CURRENT_BINARY_DIR}/test.py + COMMAND chmod 755 ${CMAKE_CURRENT_BINARY_DIR}/test.py OUTPUT_QUIET - ) + ) # Add tests add_test(NAME Vectors From f209b5ee16ecdea754b369e9a17c96f90118fcd4 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 16:52:55 +0100 Subject: [PATCH 03/27] replace non-ascii character to avoid encoding issues --- src/fgimic/gimic.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/fgimic/gimic.F90 b/src/fgimic/gimic.F90 index dfc65387..2cab8921 100644 --- a/src/fgimic/gimic.F90 +++ b/src/fgimic/gimic.F90 @@ -322,7 +322,7 @@ subroutine program_header call msg_out('*** Written by Jonas Juselius ***') call msg_out('*** ***') call msg_out('*** This software is copyright (c) 2003-2011 by ***') -call msg_out('*** Jonas Juselius, University of Tromsø. ***') +call msg_out('*** Jonas Juselius, University of Tromso. ***') call msg_out('*** ***') call msg_out('*** You are free to distribute this software under the ***') call msg_out('*** terms of the GNU General Public License ***') From d07820fdb949c20704bbff4ce69aad93659de5cf Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 18:54:19 +0100 Subject: [PATCH 04/27] require runtest 2.1.0 --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index 36035a41..11354dfa 100644 --- a/requirements.txt +++ b/requirements.txt @@ -4,4 +4,4 @@ pyparsing pyyaml sphinx sphinx_rtd_theme -runtest +runtest == 2.1.0 From d459b65407941b7652ee13caf90141be4709e689 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 18:58:54 +0100 Subject: [PATCH 05/27] rename tests (soon to be replaced) --- test/{C4H4 => C4H4-old}/C4H4-opt-orientedZ.xyz | 0 test/{C4H4 => C4H4-old}/MOL | 0 test/{C4H4 => C4H4-old}/XDENS | 0 test/{C4H4 => C4H4-old}/coord | 0 test/{C4H4 => C4H4-old}/int/gimic.inp | 0 test/{C4H4 => C4H4-old}/int/gimic.out | 0 test/{C4H4 => C4H4-old}/int/grid.xyz | 0 test/{C4H4 => C4H4-old}/int/mol.xyz | 0 test/{benzene => benzene-old}/2D/acid.txt.ref | 0 test/{benzene => benzene-old}/2D/gimic.inp | 0 test/{benzene => benzene-old}/2D/grid.xyz | 0 test/{benzene => benzene-old}/2D/jmod.txt.ref | 0 .../2D/jvec-2d-paraview.jpg | Bin .../2D/jvec-2d-paraview.pvsm.in | 0 test/{benzene => benzene-old}/2D/jvec.txt.ref | 0 test/{benzene => benzene-old}/2D/jvec.vti.ref | 0 test/{benzene => benzene-old}/2D/mol.xyz | 0 test/{benzene => benzene-old}/3D/acid-paraview.jpg | Bin .../3D/acid-paraview.pvsm.in | 0 test/{benzene => benzene-old}/3D/acid.cube.ref | 0 test/{benzene => benzene-old}/3D/acid.txt.ref | 0 test/{benzene => benzene-old}/3D/acid.vti.ref | 0 test/{benzene => benzene-old}/3D/gimic.inp | 0 test/{benzene => benzene-old}/3D/grid.xyz | 0 test/{benzene => benzene-old}/3D/jmod-paraview.jpg | Bin .../3D/jmod-paraview.pvsm.in | 0 test/{benzene => benzene-old}/3D/jmod.cube.ref | 0 test/{benzene => benzene-old}/3D/jmod.txt.ref | 0 test/{benzene => benzene-old}/3D/jmod.vti.ref | 0 .../{benzene => benzene-old}/3D/jmod_quasi.cube.ref | 0 .../3D/jvec-paraview-3d.jpg | Bin test/{benzene => benzene-old}/3D/jvec.txt.ref | 0 test/{benzene => benzene-old}/3D/jvec.vti.ref | 0 test/{benzene => benzene-old}/3D/mol.xyz | 0 test/{benzene => benzene-old}/MOL | 0 test/{benzene => benzene-old}/ParaView-README | 0 test/{benzene => benzene-old}/README | 0 test/{benzene => benzene-old}/XDENS | 0 test/{benzene => benzene-old}/int/gimic.inp | 0 test/{benzene => benzene-old}/int/gimic.out | 0 test/{benzene => benzene-old}/int/grid.xyz | 0 test/{benzene => benzene-old}/int/mol.xyz | 0 test/gimic-test-2D-3D.sh | 2 +- test/gimic-test.sh | 2 +- 44 files changed, 2 insertions(+), 2 deletions(-) rename test/{C4H4 => C4H4-old}/C4H4-opt-orientedZ.xyz (100%) rename test/{C4H4 => C4H4-old}/MOL (100%) rename test/{C4H4 => C4H4-old}/XDENS (100%) rename test/{C4H4 => C4H4-old}/coord (100%) rename test/{C4H4 => C4H4-old}/int/gimic.inp (100%) rename test/{C4H4 => C4H4-old}/int/gimic.out (100%) rename test/{C4H4 => C4H4-old}/int/grid.xyz (100%) rename test/{C4H4 => C4H4-old}/int/mol.xyz (100%) rename test/{benzene => benzene-old}/2D/acid.txt.ref (100%) rename test/{benzene => benzene-old}/2D/gimic.inp (100%) rename test/{benzene => benzene-old}/2D/grid.xyz (100%) rename test/{benzene => benzene-old}/2D/jmod.txt.ref (100%) rename test/{benzene => benzene-old}/2D/jvec-2d-paraview.jpg (100%) rename test/{benzene => benzene-old}/2D/jvec-2d-paraview.pvsm.in (100%) rename test/{benzene => benzene-old}/2D/jvec.txt.ref (100%) rename test/{benzene => benzene-old}/2D/jvec.vti.ref (100%) rename test/{benzene => benzene-old}/2D/mol.xyz (100%) rename test/{benzene => benzene-old}/3D/acid-paraview.jpg (100%) rename test/{benzene => benzene-old}/3D/acid-paraview.pvsm.in (100%) rename test/{benzene => benzene-old}/3D/acid.cube.ref (100%) rename test/{benzene => benzene-old}/3D/acid.txt.ref (100%) rename test/{benzene => benzene-old}/3D/acid.vti.ref (100%) rename test/{benzene => benzene-old}/3D/gimic.inp (100%) rename test/{benzene => benzene-old}/3D/grid.xyz (100%) rename test/{benzene => benzene-old}/3D/jmod-paraview.jpg (100%) rename test/{benzene => benzene-old}/3D/jmod-paraview.pvsm.in (100%) rename test/{benzene => benzene-old}/3D/jmod.cube.ref (100%) rename test/{benzene => benzene-old}/3D/jmod.txt.ref (100%) rename test/{benzene => benzene-old}/3D/jmod.vti.ref (100%) rename test/{benzene => benzene-old}/3D/jmod_quasi.cube.ref (100%) rename test/{benzene => benzene-old}/3D/jvec-paraview-3d.jpg (100%) rename test/{benzene => benzene-old}/3D/jvec.txt.ref (100%) rename test/{benzene => benzene-old}/3D/jvec.vti.ref (100%) rename test/{benzene => benzene-old}/3D/mol.xyz (100%) rename test/{benzene => benzene-old}/MOL (100%) rename test/{benzene => benzene-old}/ParaView-README (100%) rename test/{benzene => benzene-old}/README (100%) rename test/{benzene => benzene-old}/XDENS (100%) rename test/{benzene => benzene-old}/int/gimic.inp (100%) rename test/{benzene => benzene-old}/int/gimic.out (100%) rename test/{benzene => benzene-old}/int/grid.xyz (100%) rename test/{benzene => benzene-old}/int/mol.xyz (100%) diff --git a/test/C4H4/C4H4-opt-orientedZ.xyz b/test/C4H4-old/C4H4-opt-orientedZ.xyz similarity index 100% rename from test/C4H4/C4H4-opt-orientedZ.xyz rename to test/C4H4-old/C4H4-opt-orientedZ.xyz diff --git a/test/C4H4/MOL b/test/C4H4-old/MOL similarity index 100% rename from test/C4H4/MOL rename to test/C4H4-old/MOL diff --git a/test/C4H4/XDENS b/test/C4H4-old/XDENS similarity index 100% rename from test/C4H4/XDENS rename to test/C4H4-old/XDENS diff --git a/test/C4H4/coord b/test/C4H4-old/coord similarity index 100% rename from test/C4H4/coord rename to test/C4H4-old/coord diff --git a/test/C4H4/int/gimic.inp b/test/C4H4-old/int/gimic.inp similarity index 100% rename from test/C4H4/int/gimic.inp rename to test/C4H4-old/int/gimic.inp diff --git a/test/C4H4/int/gimic.out b/test/C4H4-old/int/gimic.out similarity index 100% rename from test/C4H4/int/gimic.out rename to test/C4H4-old/int/gimic.out diff --git a/test/C4H4/int/grid.xyz b/test/C4H4-old/int/grid.xyz similarity index 100% rename from test/C4H4/int/grid.xyz rename to test/C4H4-old/int/grid.xyz diff --git a/test/C4H4/int/mol.xyz b/test/C4H4-old/int/mol.xyz similarity index 100% rename from test/C4H4/int/mol.xyz rename to test/C4H4-old/int/mol.xyz diff --git a/test/benzene/2D/acid.txt.ref b/test/benzene-old/2D/acid.txt.ref similarity index 100% rename from test/benzene/2D/acid.txt.ref rename to test/benzene-old/2D/acid.txt.ref diff --git a/test/benzene/2D/gimic.inp b/test/benzene-old/2D/gimic.inp similarity index 100% rename from test/benzene/2D/gimic.inp rename to test/benzene-old/2D/gimic.inp diff --git a/test/benzene/2D/grid.xyz b/test/benzene-old/2D/grid.xyz similarity index 100% rename from test/benzene/2D/grid.xyz rename to test/benzene-old/2D/grid.xyz diff --git a/test/benzene/2D/jmod.txt.ref b/test/benzene-old/2D/jmod.txt.ref similarity index 100% rename from test/benzene/2D/jmod.txt.ref rename to test/benzene-old/2D/jmod.txt.ref diff --git a/test/benzene/2D/jvec-2d-paraview.jpg b/test/benzene-old/2D/jvec-2d-paraview.jpg similarity index 100% rename from test/benzene/2D/jvec-2d-paraview.jpg rename to test/benzene-old/2D/jvec-2d-paraview.jpg diff --git a/test/benzene/2D/jvec-2d-paraview.pvsm.in b/test/benzene-old/2D/jvec-2d-paraview.pvsm.in similarity index 100% rename from test/benzene/2D/jvec-2d-paraview.pvsm.in rename to test/benzene-old/2D/jvec-2d-paraview.pvsm.in diff --git a/test/benzene/2D/jvec.txt.ref b/test/benzene-old/2D/jvec.txt.ref similarity index 100% rename from test/benzene/2D/jvec.txt.ref rename to test/benzene-old/2D/jvec.txt.ref diff --git a/test/benzene/2D/jvec.vti.ref b/test/benzene-old/2D/jvec.vti.ref similarity index 100% rename from test/benzene/2D/jvec.vti.ref rename to test/benzene-old/2D/jvec.vti.ref diff --git a/test/benzene/2D/mol.xyz b/test/benzene-old/2D/mol.xyz similarity index 100% rename from test/benzene/2D/mol.xyz rename to test/benzene-old/2D/mol.xyz diff --git a/test/benzene/3D/acid-paraview.jpg b/test/benzene-old/3D/acid-paraview.jpg similarity index 100% rename from test/benzene/3D/acid-paraview.jpg rename to test/benzene-old/3D/acid-paraview.jpg diff --git a/test/benzene/3D/acid-paraview.pvsm.in b/test/benzene-old/3D/acid-paraview.pvsm.in similarity index 100% rename from test/benzene/3D/acid-paraview.pvsm.in rename to test/benzene-old/3D/acid-paraview.pvsm.in diff --git a/test/benzene/3D/acid.cube.ref b/test/benzene-old/3D/acid.cube.ref similarity index 100% rename from test/benzene/3D/acid.cube.ref rename to test/benzene-old/3D/acid.cube.ref diff --git a/test/benzene/3D/acid.txt.ref b/test/benzene-old/3D/acid.txt.ref similarity index 100% rename from test/benzene/3D/acid.txt.ref rename to test/benzene-old/3D/acid.txt.ref diff --git a/test/benzene/3D/acid.vti.ref b/test/benzene-old/3D/acid.vti.ref similarity index 100% rename from test/benzene/3D/acid.vti.ref rename to test/benzene-old/3D/acid.vti.ref diff --git a/test/benzene/3D/gimic.inp b/test/benzene-old/3D/gimic.inp similarity index 100% rename from test/benzene/3D/gimic.inp rename to test/benzene-old/3D/gimic.inp diff --git a/test/benzene/3D/grid.xyz b/test/benzene-old/3D/grid.xyz similarity index 100% rename from test/benzene/3D/grid.xyz rename to test/benzene-old/3D/grid.xyz diff --git a/test/benzene/3D/jmod-paraview.jpg b/test/benzene-old/3D/jmod-paraview.jpg similarity index 100% rename from test/benzene/3D/jmod-paraview.jpg rename to test/benzene-old/3D/jmod-paraview.jpg diff --git a/test/benzene/3D/jmod-paraview.pvsm.in b/test/benzene-old/3D/jmod-paraview.pvsm.in similarity index 100% rename from test/benzene/3D/jmod-paraview.pvsm.in rename to test/benzene-old/3D/jmod-paraview.pvsm.in diff --git a/test/benzene/3D/jmod.cube.ref b/test/benzene-old/3D/jmod.cube.ref similarity index 100% rename from test/benzene/3D/jmod.cube.ref rename to test/benzene-old/3D/jmod.cube.ref diff --git a/test/benzene/3D/jmod.txt.ref b/test/benzene-old/3D/jmod.txt.ref similarity index 100% rename from test/benzene/3D/jmod.txt.ref rename to test/benzene-old/3D/jmod.txt.ref diff --git a/test/benzene/3D/jmod.vti.ref b/test/benzene-old/3D/jmod.vti.ref similarity index 100% rename from test/benzene/3D/jmod.vti.ref rename to test/benzene-old/3D/jmod.vti.ref diff --git a/test/benzene/3D/jmod_quasi.cube.ref b/test/benzene-old/3D/jmod_quasi.cube.ref similarity index 100% rename from test/benzene/3D/jmod_quasi.cube.ref rename to test/benzene-old/3D/jmod_quasi.cube.ref diff --git a/test/benzene/3D/jvec-paraview-3d.jpg b/test/benzene-old/3D/jvec-paraview-3d.jpg similarity index 100% rename from test/benzene/3D/jvec-paraview-3d.jpg rename to test/benzene-old/3D/jvec-paraview-3d.jpg diff --git a/test/benzene/3D/jvec.txt.ref b/test/benzene-old/3D/jvec.txt.ref similarity index 100% rename from test/benzene/3D/jvec.txt.ref rename to test/benzene-old/3D/jvec.txt.ref diff --git a/test/benzene/3D/jvec.vti.ref b/test/benzene-old/3D/jvec.vti.ref similarity index 100% rename from test/benzene/3D/jvec.vti.ref rename to test/benzene-old/3D/jvec.vti.ref diff --git a/test/benzene/3D/mol.xyz b/test/benzene-old/3D/mol.xyz similarity index 100% rename from test/benzene/3D/mol.xyz rename to test/benzene-old/3D/mol.xyz diff --git a/test/benzene/MOL b/test/benzene-old/MOL similarity index 100% rename from test/benzene/MOL rename to test/benzene-old/MOL diff --git a/test/benzene/ParaView-README b/test/benzene-old/ParaView-README similarity index 100% rename from test/benzene/ParaView-README rename to test/benzene-old/ParaView-README diff --git a/test/benzene/README b/test/benzene-old/README similarity index 100% rename from test/benzene/README rename to test/benzene-old/README diff --git a/test/benzene/XDENS b/test/benzene-old/XDENS similarity index 100% rename from test/benzene/XDENS rename to test/benzene-old/XDENS diff --git a/test/benzene/int/gimic.inp b/test/benzene-old/int/gimic.inp similarity index 100% rename from test/benzene/int/gimic.inp rename to test/benzene-old/int/gimic.inp diff --git a/test/benzene/int/gimic.out b/test/benzene-old/int/gimic.out similarity index 100% rename from test/benzene/int/gimic.out rename to test/benzene-old/int/gimic.out diff --git a/test/benzene/int/grid.xyz b/test/benzene-old/int/grid.xyz similarity index 100% rename from test/benzene/int/grid.xyz rename to test/benzene-old/int/grid.xyz diff --git a/test/benzene/int/mol.xyz b/test/benzene-old/int/mol.xyz similarity index 100% rename from test/benzene/int/mol.xyz rename to test/benzene-old/int/mol.xyz diff --git a/test/gimic-test-2D-3D.sh b/test/gimic-test-2D-3D.sh index e02d992f..9cb1a902 100755 --- a/test/gimic-test-2D-3D.sh +++ b/test/gimic-test-2D-3D.sh @@ -93,7 +93,7 @@ fi # Initialize the variable to check the success of the test runs success=0 -molecules="benzene" +molecules="benzene-old" for testname in $molecules do diff --git a/test/gimic-test.sh b/test/gimic-test.sh index f703d4d9..25742345 100755 --- a/test/gimic-test.sh +++ b/test/gimic-test.sh @@ -103,7 +103,7 @@ success=0 # Make a temporary directory for the test mkdir ../tmp -molecules="benzene C4H4" +molecules="benzene-old C4H4-old" for testname in $molecules do From a572db6feb55492d9a70f00c75321cd87edc078c Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 18:59:29 +0100 Subject: [PATCH 06/27] interface file between runtest and GIMIC --- test/runtest_config.py | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) create mode 100644 test/runtest_config.py diff --git a/test/runtest_config.py b/test/runtest_config.py new file mode 100644 index 00000000..064abdbd --- /dev/null +++ b/test/runtest_config.py @@ -0,0 +1,20 @@ +def configure(options, input_files, extra_args): + """ + This function is used by runtest to configure runtest + at runtime for GIMIC specific launch command and file naming. + """ + + from os import path + + launcher = 'gimic' + launcher_full_path = path.normpath(path.join(options.binary_dir, launcher)) + + inp = input_files[0] + + full_command = '{0} {1}'.format(launcher_full_path, inp) + + output_prefix = None + + relative_reference_path = 'reference' + + return launcher, full_command, output_prefix, relative_reference_path From 14bd58ddc5b4d896db783029762b0b4a17bc8863 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:16:02 +0100 Subject: [PATCH 07/27] move file --- test/C4H4-old/MOL | 187 +--------------------------------------------- test/c4h4/MOL | 186 +++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 187 insertions(+), 186 deletions(-) mode change 100644 => 120000 test/C4H4-old/MOL create mode 100644 test/c4h4/MOL diff --git a/test/C4H4-old/MOL b/test/C4H4-old/MOL deleted file mode 100644 index f8bded1e..00000000 --- a/test/C4H4-old/MOL +++ /dev/null @@ -1,186 +0,0 @@ -INTGRL 1 0 1 0 0 0 0 0 0 -TURBOMOLE - Generated by turbo2mol (TM) -8 0 0.10E-08 0 0 -9999.00 3.00 -6.0 1 4 5 3 2 1 - C 1 -1.220964175694 0.182480106240 -0.000000004527 - 6 1 - 13575.3496820000 0.0002224581 - 2035.2333680000 0.0017232738 - 463.2256235900 0.0089255715 - 131.2001959800 0.0357279845 - 42.8530158910 0.1107625993 - 15.5841857660 0.2429562763 - 2 1 - 6.2067138508 0.4144026345 - 2.5764896527 0.2374496866 - 1 1 - 0.5769633942 1.0000000000 - 1 1 - 0.2297283136 1.0000000000 - 1 1 - 0.0951644400 1.0000000000 - 4 1 - 34.6972322440 0.0053333658 - 7.9582622826 0.0358641091 - 2.3780826883 0.1421587333 - 0.8143320818 0.3427047185 - 1 1 - 0.2888754725 0.4644582243 - 1 1 - 0.1005682367 0.2495578987 - 1 1 - 1.0970000000 1.0000000000 - 1 1 - 0.3180000000 1.0000000000 - 1 1 - 0.7610000000 1.0000000000 - 6.0 1 4 5 3 2 1 - C 1 -4.196834694802 0.182490264669 0.000000006733 - 6 1 - 13575.3496820000 0.0002224581 - 2035.2333680000 0.0017232738 - 463.2256235900 0.0089255715 - 131.2001959800 0.0357279845 - 42.8530158910 0.1107625993 - 15.5841857660 0.2429562763 - 2 1 - 6.2067138508 0.4144026345 - 2.5764896527 0.2374496866 - 1 1 - 0.5769633942 1.0000000000 - 1 1 - 0.2297283136 1.0000000000 - 1 1 - 0.0951644400 1.0000000000 - 4 1 - 34.6972322440 0.0053333658 - 7.9582622826 0.0358641091 - 2.3780826883 0.1421587333 - 0.8143320818 0.3427047185 - 1 1 - 0.2888754725 0.4644582243 - 1 1 - 0.1005682367 0.2495578987 - 1 1 - 1.0970000000 1.0000000000 - 1 1 - 0.3180000000 1.0000000000 - 1 1 - 0.7610000000 1.0000000000 - 6.0 1 4 5 3 2 1 - C 1 -4.196817747579 2.694773622253 -0.000000006775 - 6 1 - 13575.3496820000 0.0002224581 - 2035.2333680000 0.0017232738 - 463.2256235900 0.0089255715 - 131.2001959800 0.0357279845 - 42.8530158910 0.1107625993 - 15.5841857660 0.2429562763 - 2 1 - 6.2067138508 0.4144026345 - 2.5764896527 0.2374496866 - 1 1 - 0.5769633942 1.0000000000 - 1 1 - 0.2297283136 1.0000000000 - 1 1 - 0.0951644400 1.0000000000 - 4 1 - 34.6972322440 0.0053333658 - 7.9582622826 0.0358641091 - 2.3780826883 0.1421587333 - 0.8143320818 0.3427047185 - 1 1 - 0.2888754725 0.4644582243 - 1 1 - 0.1005682367 0.2495578987 - 1 1 - 1.0970000000 1.0000000000 - 1 1 - 0.3180000000 1.0000000000 - 1 1 - 0.7610000000 1.0000000000 - 6.0 1 4 5 3 2 1 - C 1 -1.220962013347 2.694765914361 0.000000004533 - 6 1 - 13575.3496820000 0.0002224581 - 2035.2333680000 0.0017232738 - 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01f104e709fa070235555801b06a6fc82e1777ae Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:18:50 +0100 Subject: [PATCH 08/27] move file --- test/benzene-old/MOL | 277 +------------------------------------------ test/benzene/MOL | 276 ++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 277 insertions(+), 276 deletions(-) mode change 100644 => 120000 test/benzene-old/MOL create mode 100644 test/benzene/MOL diff --git a/test/benzene-old/MOL b/test/benzene-old/MOL deleted file mode 100644 index df4224fe..00000000 --- a/test/benzene-old/MOL +++ /dev/null @@ -1,276 +0,0 @@ -INTGRL 1 0 1 0 0 0 0 0 0 -TURBOMOLE - Generated by turbo2mol (TM) -12 0 0.10E-08 0 0 -9999.00 3.00 -6.0 1 4 5 3 2 1 - C 1 2.277077849674 1.314671509475 0.000000000000 - 6 1 - 13575.3496820000 0.0002224581 - 2035.2333680000 0.0017232738 - 463.2256235900 0.0089255715 - 131.2001959800 0.0357279845 - 42.8530158910 0.1107625993 - 15.5841857660 0.2429562763 - 2 1 - 6.2067138508 0.4144026345 - 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1.0000000000 + 1 1 + 0.8000000000 1.0000000000 + 1.0 1 2 3 1 + H 1 -4.049713367459 -2.338103102843 0.000000000000 + 3 1 + 34.0613410000 0.0060251978 + 5.1235746000 0.0450210940 + 1.1646626000 0.2018972600 + 1 1 + 0.3272304100 1.0000000000 + 1 1 + 0.1030724100 1.0000000000 + 1 1 + 0.8000000000 1.0000000000 + 1.0 1 2 3 1 + H 1 -4.049713367459 2.338103102843 0.000000000000 + 3 1 + 34.0613410000 0.0060251978 + 5.1235746000 0.0450210940 + 1.1646626000 0.2018972600 + 1 1 + 0.3272304100 1.0000000000 + 1 1 + 0.1030724100 1.0000000000 + 1 1 + 0.8000000000 1.0000000000 + 1.0 1 2 3 1 + H 1 -0.000000000000 4.676206205687 0.000000000000 + 3 1 + 34.0613410000 0.0060251978 + 5.1235746000 0.0450210940 + 1.1646626000 0.2018972600 + 1 1 + 0.3272304100 1.0000000000 + 1 1 + 0.1030724100 1.0000000000 + 1 1 + 0.8000000000 1.0000000000 + From ab04d3fc299cb776166068e83be41aba8755ca1f Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:19:04 +0100 Subject: [PATCH 09/27] move file --- test/benzene-old/XDENS | 254021 +------------------------------------- test/benzene/XDENS | 254020 +++++++++++++++++++++++++++++++++++++ 2 files changed, 254021 insertions(+), 254020 deletions(-) mode change 100644 => 120000 test/benzene-old/XDENS create mode 100644 test/benzene/XDENS diff --git a/test/benzene-old/XDENS b/test/benzene-old/XDENS deleted file mode 100644 index c8103391..00000000 --- a/test/benzene-old/XDENS +++ /dev/null @@ -1,254020 +0,0 @@ -0.45479767980403E+00 -0.60834491847432E+00 --.28063271189738E-01 --.73636242218404E-01 -0.17243782571192E-01 -0.40427555334500E-02 -0.87377612716721E-02 --.13921629176142E-01 -0.11680303085078E-02 --.16984652056052E-01 --.85292373357258E-03 --.17918181423879E-02 -0.33905917695923E-02 --.37063399847646E-02 -0.34557949202566E-02 --.82386154838864E-03 --.16063785680599E-02 -0.25333393000288E-02 --.51368013836562E-02 -0.41287645012632E-03 --.85292373357251E-03 --.17918181423878E-02 -0.33905917695923E-02 --.37063399847646E-02 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+0.00000000000000E+00 + From 996b915f7626dd01b12d29f6ecf4e3322151821c Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:32:54 +0100 Subject: [PATCH 11/27] ignore generated files --- test/.gitignore | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100644 test/.gitignore diff --git a/test/.gitignore b/test/.gitignore new file mode 100644 index 00000000..9a258063 --- /dev/null +++ b/test/.gitignore @@ -0,0 +1,16 @@ +*/*/*.diff +*/*/*.filtered +*/*/*.reference +*/*/stderr +*/*/stdout +*/*/grid.xyz +*/*/mol.xyz +*/*/acid.txt +*/*/jmod.txt +*/*/jvec.txt +*/*/jvec.vti +*/*/acid.cube +*/*/acid.vti +*/*/jmod.cube +*/*/jmod.vti +*/*/jmod_quasi.cube From 760e89f60456aa57790ce1339c2027b204afdb35 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:33:26 +0100 Subject: [PATCH 12/27] port benzene/integration to new test scheme --- test/benzene/integration/MOL | 1 + test/benzene/integration/XDENS | 1 + test/benzene/integration/gimic.inp | 78 +++++++++++++++++ test/benzene/integration/reference/stdout | 100 ++++++++++++++++++++++ test/benzene/integration/test | 28 ++++++ 5 files changed, 208 insertions(+) create mode 120000 test/benzene/integration/MOL create mode 120000 test/benzene/integration/XDENS create mode 100644 test/benzene/integration/gimic.inp create mode 100644 test/benzene/integration/reference/stdout create mode 100755 test/benzene/integration/test diff --git a/test/benzene/integration/MOL b/test/benzene/integration/MOL new file mode 120000 index 00000000..4fd18b71 --- /dev/null +++ b/test/benzene/integration/MOL @@ -0,0 +1 @@ +../MOL \ No newline at end of file diff --git a/test/benzene/integration/XDENS b/test/benzene/integration/XDENS new file mode 120000 index 00000000..cdac274e --- /dev/null +++ b/test/benzene/integration/XDENS @@ -0,0 +1 @@ +../XDENS \ No newline at end of file diff --git a/test/benzene/integration/gimic.inp b/test/benzene/integration/gimic.inp new file mode 100644 index 00000000..7167ea69 --- /dev/null +++ b/test/benzene/integration/gimic.inp @@ -0,0 +1,78 @@ +# NEW INPUT + +calc=integral # cdens, integral, edens, divj +#dryrun=off # don't actually calculate (good for tuning grids, etc.) +title="" +basis="MOL" +xdens="XDENS" +debug=1 # debug print level +openshell=false +# show_axis=true # mark "up" axis in .xyz files +magnet_axis=X #[-] i,j,k || x,y,z -> align magnet along axis +# magnet=[ 0.0, 0.0, -1.0 ] # magnet vector + +## For edens only currently +#density="dens" +#morange=[0, 0] +#mofile="mos" + +# grid type can be: base/std, bond or file (see examples below) +Grid(bond) { # define grid orthogonal to a bond + type=gauss # gauss distribution of grid points + bond=[1,2] + fixpoint=4 +# coord1=[0.0, 0.0, 2.145166] # "atom" coordinates +# coord2=[0.0, 0.0, -2.145166] +# fixcoord=[0.0, 0.0, 0.0] + distance=1.32 # place grid 'distance' between atoms + gauss_order=9 # order for gauss quadrature + grid_points=[30, 30, 0] +# up=4.0 +# down=4.0 +# in=1.0 +# out=6.0 +# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees +# spacing=[0.02, 0.02, 0.02] # spacing of points on grid (i,j,k) + height=[-5.0, 5.0] + width=[-2.2, 5.0] +# ## radius=1.0 # round grid: cut off at radius +} + +Advanced { + lip_order=5 # order of Lagrange Interpolating Polynominals to use + spherical=off # don't touch, unless you REALLY know what you are doing + diamag=on # turn on/off diamagnetic contributions + paramag=on # turn on/off paramagnetic contributions + GIAO=on # turn on/off GIAOs. Don't change unless you know why. + screening=on # use screening to speed up + screening_thrs=1.d-8 # Screening threshold +} + +Essential { + acid=on +} + +############################## +## Grid example collection +############################## + +# Grid(bond) { # define grid orthogonal to a bond +# type=gauss # gauss distribution of grid points +# bond=[1,2] # atom indeces for bond +# fixpoint=5 +# distance=1.5 # place grid 'distance' between atoms +# gauss_order=9 # order for gauss quadrature +# grid_points=[30,30,0] # number of gridpoints on grid (i,j,k) +# up=4.0 +# down=4.0 +# in=1.0 +# out=6.0 +# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees +## radius=1.0 # round grid: cut off at radius +# } + +## Read in grid from external file. +# Grid(file) { +# file=gridfile.grd +# } + diff --git a/test/benzene/integration/reference/stdout b/test/benzene/integration/reference/stdout new file mode 100644 index 00000000..cc39682d --- /dev/null +++ b/test/benzene/integration/reference/stdout @@ -0,0 +1,100 @@ + + **************************************************************** + *** *** + *** GIMIC 2.1.4 (3dfc440) *** + *** Written by Jonas Juselius *** + *** *** + *** This software is copyright (c) 2003-2011 by *** + *** Jonas Juselius, University of Tromso. *** + *** *** + *** You are free to distribute this software under the *** + *** terms of the GNU General Public License *** + *** *** + *** A Pretty Advanced 'Hello World!' Program *** + **************************************************************** + + Thu Nov 30 17:13:16 2017 + TITLE: + + INFO: Detected TURBOMOLE input + + Number of atoms = 12 + + Normalizing basis + + Total number of primitive GTO's 354 + Total number of contracted GTO's 252 + + *** Calculating screening coefficients + INFO: Screening threshold: 0.1000E-07 + + INFO: Reordering densities [TURBOMOLE] + + Integration grid data + ------------------------------------------------ + center 2.277078 -0.005328 0.000000 + origin 7.277078 -0.005328 -5.000000 + basv1 -0.000000 -0.000000 1.000000 + basv2 -1.000000 -0.000000 -0.000000 + basv3 0.000000 -1.000000 0.000000 + lenghts 10.000000 7.200000 0.000000 + magnet 0.000000 0.000000 -1.000000 + + Grid mode = bond + INFO: Integration grid selected. + INFO: Adjusted number of grid points for quadrature: 36 36 0 + Number of grid points : 36 36 1 + Total number of grid points : 1296 + + *** Grid plot in grid.xyz + INFO: Closed-shell calculation + + Integrating current density + ***************************************** + *** Integrating |J| + + ************************************************************ + Induced mod current (au) : 0.418819 + Positive contribution: 0.595170 ( 16.771552 ) + Negative contribution: -0.176352 ( -4.969481 ) + + Induced mod current (nA/T) : 11.802071 + (conversion factor) : 28.179409 + ************************************************************ + + + *** Integrating current + + ************************************************************ + Induced current (au) : 0.418821 + Positive contribution: 0.595166 ( 16.771417 ) + Negative contribution: -0.176344 ( -4.969283 ) + + Induced current (nA/T) : 11.802134 + (conversion factor) : 28.179409 + ************************************************************ + + + *** Integrating ACID density + + ************************************************************ + ACID (au) sqrt(delta J^2): 0.118838 + ACID (nA/T) : 3.348788 + + ************************************************************ + + + *** Deallocated grid data + INFO: Deallocated basis set and atom data + + ---------------------------------------------------------------------- + wall time: 6.62sec + user: 6.62sec + sys: 0.00sec + ---------------------------------------------------------------------- + Thu Nov 30 17:13:22 2017 + Hello World! (tm) + + done. + +This is F-GIMIC. diff --git a/test/benzene/integration/test b/test/benzene/integration/test new file mode 100755 index 00000000..604b1fb8 --- /dev/null +++ b/test/benzene/integration/test @@ -0,0 +1,28 @@ +#!/usr/bin/env python + +import os +import sys +sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..')) + +from runtest import version_info, get_filter, cli, run +from runtest_config import configure + +assert version_info.major == 2 + +options = cli() + +f = [ + get_filter(from_string=' *** Integrating current', + num_lines=10, + rel_tolerance=1.0e-8), + get_filter(from_string=' *** Integrating ACID density', + num_lines=7, + rel_tolerance=1.0e-8), +] + +ierr = run(options, + configure, + input_files=['gimic.inp'], + filters={'stdout': f}) + +sys.exit(ierr) From 44f4f05764fc79b440b545052adb82ee55492674 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:33:35 +0100 Subject: [PATCH 13/27] port benzene/2d to new test scheme --- test/benzene/2d/MOL | 1 + test/benzene/2d/XDENS | 1 + test/benzene/2d/gimic.inp | 69 ++ test/benzene/2d/reference/acid.txt | 930 ++++++++++++++ test/benzene/2d/reference/jmod.txt | 930 ++++++++++++++ test/benzene/2d/reference/jvec.txt | 930 ++++++++++++++ test/benzene/2d/reference/jvec.vti | 1814 ++++++++++++++++++++++++++++ test/benzene/2d/test | 25 + 8 files changed, 4700 insertions(+) create mode 120000 test/benzene/2d/MOL create mode 120000 test/benzene/2d/XDENS create mode 100644 test/benzene/2d/gimic.inp create mode 100644 test/benzene/2d/reference/acid.txt create mode 100644 test/benzene/2d/reference/jmod.txt create mode 100644 test/benzene/2d/reference/jvec.txt create mode 100644 test/benzene/2d/reference/jvec.vti create mode 100755 test/benzene/2d/test diff --git a/test/benzene/2d/MOL b/test/benzene/2d/MOL new file mode 120000 index 00000000..4fd18b71 --- /dev/null +++ b/test/benzene/2d/MOL @@ -0,0 +1 @@ +../MOL \ No newline at end of file diff --git a/test/benzene/2d/XDENS b/test/benzene/2d/XDENS new file mode 120000 index 00000000..cdac274e --- /dev/null +++ b/test/benzene/2d/XDENS @@ -0,0 +1 @@ +../XDENS \ No newline at end of file diff --git a/test/benzene/2d/gimic.inp b/test/benzene/2d/gimic.inp new file mode 100644 index 00000000..0ed09b05 --- /dev/null +++ b/test/benzene/2d/gimic.inp @@ -0,0 +1,69 @@ +# NEW INPUT + +calc=cdens # cdens, integral, edens, divj +## dryrun=on # don't actually calculate (good for tuning grids, etc.) +title="" +basis="MOL" +xdens="XDENS" +debug=1 # debug print level +openshell=false +## show_axis=true # mark "up" axis in .xyz files +# magnet_axis=-z #[-] i,j,k || x,y,z -> align magnet along axis +magnet_axis=X #[-] i,j,k || x,y,z -> align magnet along axis +#magnet=[0.0, -1.0, 0.0] # magnet vector +##scale_vectors=1.0 + +## For edens only currently +#density="dens" +#morange=[0, 0] +#mofile="mos" + +# grid type can be: base/std, bond or file (see examples below) +Grid(base) { # define grid orthogonal to a bond + type=even # gauss distribution of grid points + origin=[-8.0, -8.0, 0.0] # origin of grid + ivec=[1.0, 0.0, 0.0] # basis vector i + jvec=[ 0.0, 1.0, 0.0] # basis vector j ( k = i x j ) + lengths=[16.0, 16.0, 0.0] # lenthts of (i,j,k) +# spacing=[0.5, 0.5, 0.5] # spacing of points on grid (i,j,k) + grid_points=[30, 30, 30] # number of gridpoints on grid (i,j,k) +# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') in deg +} + +Advanced { + lip_order=5 # order of Lagrange Interpolating Polynominals to use + spherical=off # don't touch, unless you REALLY know what you are doing + diamag=on # turn on/off diamagnetic contributions + paramag=on # turn on/off paramagnetic contributions + GIAO=on # turn on/off GIAOs. Don't change unless you know why. + screening=on # use screening to speed up + screening_thrs=1.d-8 # Screening threshold +} + +Essential { + acid=on +} +############################## +## Grid example collection +############################## + +# Grid(bond) { # define grid orthogonal to a bond +# type=gauss # gauss distribution of grid points +# bond=[1,2] # atom indeces for bond +# fixpoint=5 +# distance=1.5 # place grid 'distance' between atoms +# gauss_order=9 # order for gauss quadrature +# grid_points=[30,30,0] # number of gridpoints on grid (i,j,k) +# up=4.0 +# down=4.0 +# in=1.0 +# out=6.0 +# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees +## radius=1.0 # round grid: cut off at radius +# } + +## Read in grid from external file. +# Grid(file) { +# file=gridfile.grd +# } + diff --git a/test/benzene/2d/reference/acid.txt b/test/benzene/2d/reference/acid.txt new file mode 100644 index 00000000..4333dd04 --- /dev/null +++ b/test/benzene/2d/reference/acid.txt @@ 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b/test/benzene/2d/test @@ -0,0 +1,25 @@ +#!/usr/bin/env python + +import os +import sys +sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..')) + +from runtest import version_info, get_filter, cli, run +from runtest_config import configure + +assert version_info.major == 2 + +options = cli() + +# we check entire files +f = [get_filter(rel_tolerance=1.0e-8)] + +ierr = run(options, + configure, + input_files=['gimic.inp'], + filters={'acid.txt': f, + 'jmod.txt': f, + 'jvec.txt': f, + 'jvec.vti': f}) + +sys.exit(ierr) From 9ae0c6d6941ba19db5ba5d47edfc67b719cdaaa4 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:33:39 +0100 Subject: [PATCH 14/27] port benzene/3d to new test scheme --- test/benzene/3d/MOL | 1 + test/benzene/3d/XDENS | 1 + test/benzene/3d/gimic.inp | 69 + test/benzene/3d/reference/acid.cube | 4506 ++ test/benzene/3d/reference/acid.txt | 27900 ++++++++++ test/benzene/3d/reference/acid.vti | 6762 +++ test/benzene/3d/reference/jmod.cube | 4506 ++ test/benzene/3d/reference/jmod.txt | 27900 ++++++++++ test/benzene/3d/reference/jmod.vti | 6762 +++ test/benzene/3d/reference/jmod_quasi.cube | 4506 ++ test/benzene/3d/reference/jvec.txt | 27900 ++++++++++ test/benzene/3d/reference/jvec.vti | 54014 ++++++++++++++++++++ test/benzene/3d/test | 30 + 13 files changed, 164857 insertions(+) create mode 120000 test/benzene/3d/MOL create mode 120000 test/benzene/3d/XDENS create mode 100644 test/benzene/3d/gimic.inp create mode 100644 test/benzene/3d/reference/acid.cube create mode 100644 test/benzene/3d/reference/acid.txt create mode 100644 test/benzene/3d/reference/acid.vti create mode 100644 test/benzene/3d/reference/jmod.cube create mode 100644 test/benzene/3d/reference/jmod.txt create mode 100644 test/benzene/3d/reference/jmod.vti create mode 100644 test/benzene/3d/reference/jmod_quasi.cube create mode 100644 test/benzene/3d/reference/jvec.txt create mode 100644 test/benzene/3d/reference/jvec.vti create mode 100755 test/benzene/3d/test diff --git a/test/benzene/3d/MOL b/test/benzene/3d/MOL new file mode 120000 index 00000000..4fd18b71 --- /dev/null +++ b/test/benzene/3d/MOL @@ -0,0 +1 @@ +../MOL \ No newline at end of file diff --git a/test/benzene/3d/XDENS b/test/benzene/3d/XDENS new file mode 120000 index 00000000..cdac274e --- /dev/null +++ b/test/benzene/3d/XDENS @@ -0,0 +1 @@ +../XDENS \ No newline at end of file diff --git a/test/benzene/3d/gimic.inp b/test/benzene/3d/gimic.inp new file mode 100644 index 00000000..b3a21fa8 --- /dev/null +++ b/test/benzene/3d/gimic.inp @@ -0,0 +1,69 @@ +# NEW INPUT + +calc=cdens # cdens, integral, edens, divj +## dryrun=on # don't actually calculate (good for tuning grids, etc.) +title="" +basis="MOL" +xdens="XDENS" +debug=1 # debug print level +openshell=false +## show_axis=true # mark "up" axis in .xyz files +# magnet_axis=-z #[-] i,j,k || x,y,z -> align magnet along axis +magnet_axis=X #[-] i,j,k || x,y,z -> align magnet along axis +#magnet=[0.0, -1.0, 0.0] # magnet vector +##scale_vectors=1.0 + +## For edens only currently +#density="dens" +#morange=[0, 0] +#mofile="mos" + +# grid type can be: base/std, bond or file (see examples below) +Grid(base) { # define grid orthogonal to a bond + type=even # gauss distribution of grid points + origin=[-8.0, -8.0, -8.0] # origin of grid + ivec=[1.0, 0.0, 0.0] # basis vector i + jvec=[ 0.0, 1.0, 0.0] # basis vector j ( k = i x j ) + lengths=[16.0, 16.0, 16.0] # lenthts of (i,j,k) +# spacing=[0.5, 0.5, 0.5] # spacing of points on grid (i,j,k) + grid_points=[30, 30, 30] # number of gridpoints on grid (i,j,k) +# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') in deg +} + +Advanced { + lip_order=5 # order of Lagrange Interpolating Polynominals to use + spherical=off # don't touch, unless you REALLY know what you are doing + diamag=on # turn on/off diamagnetic contributions + paramag=on # turn on/off paramagnetic contributions + GIAO=on # turn on/off GIAOs. Don't change unless you know why. + screening=on # use screening to speed up + screening_thrs=1.d-8 # Screening threshold +} + +Essential { + acid=on +} +############################## +## Grid example collection +############################## + +# Grid(bond) { # define grid orthogonal to a bond +# type=gauss # gauss distribution of grid points +# bond=[1,2] # atom indeces for bond +# fixpoint=5 +# distance=1.5 # place grid 'distance' between atoms +# gauss_order=9 # order for gauss quadrature +# grid_points=[30,30,0] # number of gridpoints on grid (i,j,k) +# up=4.0 +# down=4.0 +# in=1.0 +# out=6.0 +# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees +## radius=1.0 # round grid: cut off at radius +# } + +## Read in grid from external file. +# Grid(file) { +# file=gridfile.grd +# } + diff --git a/test/benzene/3d/reference/acid.cube b/test/benzene/3d/reference/acid.cube new file mode 100644 index 00000000..59be8b44 --- /dev/null +++ b/test/benzene/3d/reference/acid.cube 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file mode 100755 index 00000000..c09c9123 --- /dev/null +++ b/test/benzene/3d/test @@ -0,0 +1,30 @@ +#!/usr/bin/env python + +import os +import sys +sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..')) + +from runtest import version_info, get_filter, cli, run +from runtest_config import configure + +assert version_info.major == 2 + +options = cli() + +# we check entire files +f = [get_filter(rel_tolerance=1.0e-8)] + +ierr = run(options, + configure, + input_files=['gimic.inp'], + filters={'acid.cube': f, + 'acid.txt': f, + 'acid.vti': f, + 'jmod.cube': f, + 'jmod_quasi.cube': f, + 'jmod.txt': f, + 'jmod.vti': f, + 'jvec.txt': f, + 'jvec.vti': f}) + +sys.exit(ierr) From b6c58f7369f974972fa4c8155c45eb91ef083c97 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:33:53 +0100 Subject: [PATCH 15/27] port c4h4/integration to new test scheme --- test/c4h4/integration/MOL | 1 + test/c4h4/integration/XDENS | 1 + test/c4h4/integration/gimic.inp | 53 ++++++++++++++ test/c4h4/integration/reference/stdout | 98 ++++++++++++++++++++++++++ test/c4h4/integration/test | 25 +++++++ 5 files changed, 178 insertions(+) create mode 120000 test/c4h4/integration/MOL create mode 120000 test/c4h4/integration/XDENS create mode 100644 test/c4h4/integration/gimic.inp create mode 100644 test/c4h4/integration/reference/stdout create mode 100755 test/c4h4/integration/test diff --git a/test/c4h4/integration/MOL b/test/c4h4/integration/MOL new file mode 120000 index 00000000..4fd18b71 --- /dev/null +++ b/test/c4h4/integration/MOL @@ -0,0 +1 @@ +../MOL \ No newline at end of file diff --git a/test/c4h4/integration/XDENS b/test/c4h4/integration/XDENS new file mode 120000 index 00000000..cdac274e --- /dev/null +++ b/test/c4h4/integration/XDENS @@ -0,0 +1 @@ +../XDENS \ No newline at end of file diff --git a/test/c4h4/integration/gimic.inp b/test/c4h4/integration/gimic.inp new file mode 100644 index 00000000..d5368b85 --- /dev/null +++ b/test/c4h4/integration/gimic.inp @@ -0,0 +1,53 @@ +# NEW INPUT + +calc=integral # cdens, integral, edens, divj +#dryrun=off # don't actually calculate (good for tuning grids, etc.) +title="" +basis="../MOL" +xdens="../XDENS" +debug=1 # debug print level +openshell=false +#show_axis=true # mark "up" axis in .xyz files +magnet_axis=z #[-] i,j,k || x,y,z -> align magnet along axis, X -> magnet perpendicular to molecular plane parallel to grid +#magnet=[0.0, -1.0, 0.0] # magnet vector +#scale_vectors=1.0 + + +# grid type can be: base/std, bond or file (see examples below) +Grid(bond) { # define grid orthogonal to a bond + type=gauss # gauss distribution of grid points + gauss_order=9 # order for gauss quadrature + bond=[2,1] + fixpoint=4 +# coord1=[0.0, 0.0, 2.145166] # "atom" coordinates +# coord2=[0.0, 0.0, -2.145166] +# fixcoord=[0.0, 0.0, 0.0] + distance=1.48794 # place grid 'distance' between atoms +# up=5 +# down=5 +# in=2.71504 +# out=6 + rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees + grid_points=[30, 30, 0] +# spacing=[0.05, 0.05, 0.05] # spacing of points on grid (i,j,k) +# grid_points=[30, 30, 0] + height=[-5.0, 5.0] + width=[-1.25614, 6.0] +# radius=1.0 # round grid: cut off at radius +} + +Advanced { + lip_order=5 # order of Lagrange Interpolating Polynominals to use + spherical=off # don't touch, unless you REALLY know what you are doing + diamag=on # turn on/off diamagnetic contributions + paramag=on # turn on/off paramagnetic contributions + GIAO=on # turn on/off GIAOs. Don't change unless you know why. + screening=on # use screening to speed up + screening_thrs=1.d-8 # Screening threshold +} + +## Read in grid from external file. +# Grid(file) { +# file=gridfile.grd +# } + diff --git a/test/c4h4/integration/reference/stdout b/test/c4h4/integration/reference/stdout new file mode 100644 index 00000000..f1a83f1e --- /dev/null +++ b/test/c4h4/integration/reference/stdout @@ -0,0 +1,98 @@ + + **************************************************************** + *** *** + *** GIMIC 2.1.4 (2162b60) *** + *** Written by Jonas Juselius *** + *** *** + *** This software is copyright (c) 2003-2011 by *** + *** Jonas Juselius, University of Tromsø. *** + *** *** + *** You are free to distribute this software under the *** + *** terms of the GNU General Public License *** + *** *** + *** A Pretty Advanced 'Hello World!' Program *** + **************************************************************** + + Fri Jan 20 15:09:42 2017 + TITLE: + + INFO: Detected TURBOMOLE input + + Number of atoms = 8 + + Normalizing basis + + Total number of primitive GTO's 236 + Total number of contracted GTO's 168 + + *** Calculating screening coefficients + INFO: Screening threshold: 0.1000E-07 + + INFO: Reordering densities [TURBOMOLE] + + Integration grid data + ------------------------------------------------ + center -2.708895 0.182485 0.000000 + origin -2.708915 -5.817515 5.000000 + basv1 -0.000000 0.000000 -1.000000 + basv2 0.000003 1.000000 0.000000 + basv3 1.000000 -0.000003 -0.000000 + lenghts 10.000000 7.256140 0.000000 + magnet 0.000000 -0.000000 1.000000 + + Grid mode = bond + INFO: Rotation is: 0.00000 0.00000 0.00000 + INFO: Integration grid selected. + INFO: Adjusted number of grid points for quadrature: 36 36 0 + Number of grid points : 36 36 1 + Total number of grid points : 1296 + + *** Grid plot in grid.xyz + Magnetic field = 0.00000 0.00000 1.00000 + + INFO: Closed-shell calculation + + Integrating current density + ***************************************** + *** Integrating |J| + Magnetic field = 0.00000 0.00000 1.00000 + + + ************************************************************ + Induced mod current (au) : -0.708546 + Positive contribution: 0.095009 ( 2.677300 ) + Negative contribution: -0.803555 ( -22.643717 ) + + Induced mod current (nA/T) : -19.966417 + (conversion factor) : 28.179409 + ************************************************************ + + + *** Integrating current + Magnetic field = 0.00000 0.00000 1.00000 + + + ************************************************************ + Induced current (au) : -0.708546 + Positive contribution: 0.095009 ( 2.677300 ) + Negative contribution: -0.803555 ( -22.643716 ) + + Induced current (nA/T) : -19.966416 + (conversion factor) : 28.179409 + ************************************************************ + + + *** Deallocated grid data + INFO: Deallocated basis set and atom data + + ---------------------------------------------------------------------- + wall time: 2.13sec + user: 2.11sec + sys: 0.02sec + ---------------------------------------------------------------------- + Fri Jan 20 15:09:44 2017 + Hello World! (tm) + + done. + +This is F-GIMIC. diff --git a/test/c4h4/integration/test b/test/c4h4/integration/test new file mode 100755 index 00000000..3ca774bb --- /dev/null +++ b/test/c4h4/integration/test @@ -0,0 +1,25 @@ +#!/usr/bin/env python + +import os +import sys +sys.path.append(os.path.join(os.path.dirname(__file__), '..', '..')) + +from runtest import version_info, get_filter, cli, run +from runtest_config import configure + +assert version_info.major == 2 + +options = cli() + +f = [ + get_filter(from_string=' *** Integrating current', + num_lines=10, + rel_tolerance=1.0e-8), +] + +ierr = run(options, + configure, + input_files=['gimic.inp'], + filters={'stdout': f}) + +sys.exit(ierr) From ed718b39fd9fce6a7b1e0e79e4cfacd1b819ac45 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:34:36 +0100 Subject: [PATCH 16/27] switch to new tests --- test/CMakeLists.txt | 18 ++++++++++-------- 1 file changed, 10 insertions(+), 8 deletions(-) diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index f161e5cd..b399aac5 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -52,12 +52,14 @@ add_test(NAME BondIntegral COMMAND ${CMAKE_CURRENT_BINARY_DIR}/test.py bondint ) -add_test( - NAME shell-test - COMMAND ${PROJECT_SOURCE_DIR}/test/gimic-test.sh ${PROJECT_BINARY_DIR}/bin -v - ) - -add_test( - NAME 2D-3D - COMMAND ${PROJECT_SOURCE_DIR}/test/gimic-test-2D-3D.sh ${PROJECT_BINARY_DIR}/bin -v +foreach(_name + benzene/integration + benzene/2d + benzene/3d + c4h4/integration ) + add_test( + NAME ${_name} + COMMAND ${PROJECT_SOURCE_DIR}/test/${_name}/test --binary-dir=${PROJECT_BINARY_DIR}/bin --work-dir=${PROJECT_BINARY_DIR}/test/${_name} --verbose + ) +endforeach() From 1c8d0c9dff63564fbe8caddf7cd649b4fe529975 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:37:05 +0100 Subject: [PATCH 17/27] rm old tests --- test/C4H4-old/C4H4-opt-orientedZ.xyz | 10 - test/C4H4-old/MOL | 1 - test/C4H4-old/XDENS | 1 - test/C4H4-old/coord | 11 - test/C4H4-old/int/gimic.inp | 53 - test/C4H4-old/int/gimic.out | 98 - test/C4H4-old/int/grid.xyz | 15 - test/C4H4-old/int/mol.xyz | 10 - test/benzene-old/2D/acid.txt.ref | 930 - test/benzene-old/2D/gimic.inp | 69 - test/benzene-old/2D/grid.xyz | 19 - test/benzene-old/2D/jmod.txt.ref | 930 - test/benzene-old/2D/jvec-2d-paraview.jpg | Bin 184325 -> 0 bytes test/benzene-old/2D/jvec-2d-paraview.pvsm.in | 3802 -- test/benzene-old/2D/jvec.txt.ref | 930 - test/benzene-old/2D/jvec.vti.ref | 1814 - test/benzene-old/2D/mol.xyz | 14 - test/benzene-old/3D/acid-paraview.jpg | Bin 28458 -> 0 bytes test/benzene-old/3D/acid-paraview.pvsm.in | 2865 - test/benzene-old/3D/acid.cube.ref | 4506 -- test/benzene-old/3D/acid.txt.ref | 27900 --------- test/benzene-old/3D/acid.vti.ref | 6762 --- test/benzene-old/3D/gimic.inp | 69 - test/benzene-old/3D/grid.xyz | 23 - test/benzene-old/3D/jmod-paraview.jpg | Bin 29967 -> 0 bytes test/benzene-old/3D/jmod-paraview.pvsm.in | 3889 -- test/benzene-old/3D/jmod.cube.ref | 4506 -- test/benzene-old/3D/jmod.txt.ref | 27900 --------- test/benzene-old/3D/jmod.vti.ref | 6762 --- test/benzene-old/3D/jmod_quasi.cube.ref | 4506 -- test/benzene-old/3D/jvec-paraview-3d.jpg | Bin 163221 -> 0 bytes test/benzene-old/3D/jvec.txt.ref | 27900 --------- test/benzene-old/3D/jvec.vti.ref | 54014 ----------------- test/benzene-old/3D/mol.xyz | 14 - test/benzene-old/MOL | 1 - test/benzene-old/ParaView-README | 13 - test/benzene-old/README | 20 - test/benzene-old/XDENS | 1 - test/benzene-old/int/gimic.inp | 78 - test/benzene-old/int/gimic.out | 100 - test/benzene-old/int/grid.xyz | 19 - test/benzene-old/int/mol.xyz | 14 - 42 files changed, 180569 deletions(-) delete mode 100644 test/C4H4-old/C4H4-opt-orientedZ.xyz delete mode 120000 test/C4H4-old/MOL delete mode 120000 test/C4H4-old/XDENS delete mode 100644 test/C4H4-old/coord delete mode 100644 test/C4H4-old/int/gimic.inp delete mode 100644 test/C4H4-old/int/gimic.out delete mode 100644 test/C4H4-old/int/grid.xyz delete mode 100644 test/C4H4-old/int/mol.xyz delete mode 100644 test/benzene-old/2D/acid.txt.ref delete mode 100644 test/benzene-old/2D/gimic.inp delete mode 100644 test/benzene-old/2D/grid.xyz delete mode 100644 test/benzene-old/2D/jmod.txt.ref delete mode 100644 test/benzene-old/2D/jvec-2d-paraview.jpg delete mode 100644 test/benzene-old/2D/jvec-2d-paraview.pvsm.in delete mode 100644 test/benzene-old/2D/jvec.txt.ref delete mode 100644 test/benzene-old/2D/jvec.vti.ref delete mode 100644 test/benzene-old/2D/mol.xyz delete mode 100644 test/benzene-old/3D/acid-paraview.jpg delete mode 100644 test/benzene-old/3D/acid-paraview.pvsm.in delete mode 100644 test/benzene-old/3D/acid.cube.ref delete mode 100644 test/benzene-old/3D/acid.txt.ref delete mode 100644 test/benzene-old/3D/acid.vti.ref delete mode 100644 test/benzene-old/3D/gimic.inp delete mode 100644 test/benzene-old/3D/grid.xyz delete mode 100644 test/benzene-old/3D/jmod-paraview.jpg delete mode 100644 test/benzene-old/3D/jmod-paraview.pvsm.in delete mode 100644 test/benzene-old/3D/jmod.cube.ref delete mode 100644 test/benzene-old/3D/jmod.txt.ref delete mode 100644 test/benzene-old/3D/jmod.vti.ref delete mode 100644 test/benzene-old/3D/jmod_quasi.cube.ref delete mode 100644 test/benzene-old/3D/jvec-paraview-3d.jpg delete mode 100644 test/benzene-old/3D/jvec.txt.ref delete mode 100644 test/benzene-old/3D/jvec.vti.ref delete mode 100644 test/benzene-old/3D/mol.xyz delete mode 120000 test/benzene-old/MOL delete mode 100644 test/benzene-old/ParaView-README delete mode 100644 test/benzene-old/README delete mode 120000 test/benzene-old/XDENS delete mode 100644 test/benzene-old/int/gimic.inp delete mode 100644 test/benzene-old/int/gimic.out delete mode 100644 test/benzene-old/int/grid.xyz delete mode 100644 test/benzene-old/int/mol.xyz diff --git a/test/C4H4-old/C4H4-opt-orientedZ.xyz b/test/C4H4-old/C4H4-opt-orientedZ.xyz deleted file mode 100644 index 23146d65..00000000 --- a/test/C4H4-old/C4H4-opt-orientedZ.xyz +++ /dev/null @@ -1,10 +0,0 @@ -8 - generated by VMD - C -0.646104 0.096571 0.021951 - C -2.220872 0.096576 0.021901 - C -2.220851 1.426019 0.021949 - C -0.646115 1.426015 0.021904 - H -2.983455 -0.668219 0.021887 - H 0.116471 -0.668229 0.021968 - H -2.983415 2.190804 0.021984 - H 0.116457 2.190796 0.021866 diff --git a/test/C4H4-old/MOL b/test/C4H4-old/MOL deleted file mode 120000 index c4533cb5..00000000 --- a/test/C4H4-old/MOL +++ /dev/null @@ -1 +0,0 @@ -/home/bast/tmp/gimic/test/c4h4/MOL \ No newline at end of file diff --git a/test/C4H4-old/XDENS b/test/C4H4-old/XDENS deleted file mode 120000 index be6bb7a9..00000000 --- a/test/C4H4-old/XDENS +++ /dev/null @@ -1 +0,0 @@ -/home/bast/tmp/gimic/test/c4h4/XDENS \ No newline at end of file diff --git a/test/C4H4-old/coord b/test/C4H4-old/coord deleted file mode 100644 index bda7917b..00000000 --- a/test/C4H4-old/coord +++ /dev/null @@ -1,11 +0,0 @@ -$coord - -1.22096417569356 0.18248010623987 -0.00000000452657 c - -4.19683469480238 0.18249026466936 0.00000000673309 c - -4.19681774757915 2.69477362225339 -0.00000000677534 c - -1.22096201334696 2.69476591436104 0.00000000453338 c - -5.63789825460400 -1.26274117778748 -0.00000000002375 h - 0.22008567499959 -1.26276132428911 -0.00000000099279 h - -5.63784423248835 4.14003618412387 0.00000000005391 h - 0.22007535981366 4.14001783850487 0.00000000099807 h -$user-defined bonds -$end diff --git a/test/C4H4-old/int/gimic.inp b/test/C4H4-old/int/gimic.inp deleted file mode 100644 index d5368b85..00000000 --- a/test/C4H4-old/int/gimic.inp +++ /dev/null @@ -1,53 +0,0 @@ -# NEW INPUT - -calc=integral # cdens, integral, edens, divj -#dryrun=off # don't actually calculate (good for tuning grids, etc.) -title="" -basis="../MOL" -xdens="../XDENS" -debug=1 # debug print level -openshell=false -#show_axis=true # mark "up" axis in .xyz files -magnet_axis=z #[-] i,j,k || x,y,z -> align magnet along axis, X -> magnet perpendicular to molecular plane parallel to grid -#magnet=[0.0, -1.0, 0.0] # magnet vector -#scale_vectors=1.0 - - -# grid type can be: base/std, bond or file (see examples below) -Grid(bond) { # define grid orthogonal to a bond - type=gauss # gauss distribution of grid points - gauss_order=9 # order for gauss quadrature - bond=[2,1] - fixpoint=4 -# coord1=[0.0, 0.0, 2.145166] # "atom" coordinates -# coord2=[0.0, 0.0, -2.145166] -# fixcoord=[0.0, 0.0, 0.0] - distance=1.48794 # place grid 'distance' between atoms -# up=5 -# down=5 -# in=2.71504 -# out=6 - rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees - grid_points=[30, 30, 0] -# spacing=[0.05, 0.05, 0.05] # spacing of points on grid (i,j,k) -# grid_points=[30, 30, 0] - height=[-5.0, 5.0] - width=[-1.25614, 6.0] -# radius=1.0 # round grid: cut off at radius -} - -Advanced { - lip_order=5 # order of Lagrange Interpolating Polynominals to use - spherical=off # don't touch, unless you REALLY know what you are doing - diamag=on # turn on/off diamagnetic contributions - paramag=on # turn on/off paramagnetic contributions - GIAO=on # turn on/off GIAOs. Don't change unless you know why. - screening=on # use screening to speed up - screening_thrs=1.d-8 # Screening threshold -} - -## Read in grid from external file. -# Grid(file) { -# file=gridfile.grd -# } - diff --git a/test/C4H4-old/int/gimic.out b/test/C4H4-old/int/gimic.out deleted file mode 100644 index f1a83f1e..00000000 --- a/test/C4H4-old/int/gimic.out +++ /dev/null @@ -1,98 +0,0 @@ - - **************************************************************** - *** *** - *** GIMIC 2.1.4 (2162b60) *** - *** Written by Jonas Juselius *** - *** *** - *** This software is copyright (c) 2003-2011 by *** - *** Jonas Juselius, University of Tromsø. *** - *** *** - *** You are free to distribute this software under the *** - *** terms of the GNU General Public License *** - *** *** - *** A Pretty Advanced 'Hello World!' Program *** - **************************************************************** - - Fri Jan 20 15:09:42 2017 - TITLE: - - INFO: Detected TURBOMOLE input - - Number of atoms = 8 - - Normalizing basis - - Total number of primitive GTO's 236 - Total number of contracted GTO's 168 - - *** Calculating screening coefficients - INFO: Screening threshold: 0.1000E-07 - - INFO: Reordering densities [TURBOMOLE] - - Integration grid data - ------------------------------------------------ - center -2.708895 0.182485 0.000000 - origin -2.708915 -5.817515 5.000000 - basv1 -0.000000 0.000000 -1.000000 - basv2 0.000003 1.000000 0.000000 - basv3 1.000000 -0.000003 -0.000000 - lenghts 10.000000 7.256140 0.000000 - magnet 0.000000 -0.000000 1.000000 - - Grid mode = bond - INFO: Rotation is: 0.00000 0.00000 0.00000 - INFO: Integration grid selected. - INFO: Adjusted number of grid points for quadrature: 36 36 0 - Number of grid points : 36 36 1 - Total number of grid points : 1296 - - *** Grid plot in grid.xyz - Magnetic field = 0.00000 0.00000 1.00000 - - INFO: Closed-shell calculation - - Integrating current density - ***************************************** - *** Integrating |J| - Magnetic field = 0.00000 0.00000 1.00000 - - - ************************************************************ - Induced mod current (au) : -0.708546 - Positive contribution: 0.095009 ( 2.677300 ) - Negative contribution: -0.803555 ( -22.643717 ) - - Induced mod current (nA/T) : -19.966417 - (conversion factor) : 28.179409 - ************************************************************ - - - *** Integrating current - Magnetic field = 0.00000 0.00000 1.00000 - - - ************************************************************ - Induced current (au) : -0.708546 - Positive contribution: 0.095009 ( 2.677300 ) - Negative contribution: -0.803555 ( -22.643716 ) - - Induced current (nA/T) : -19.966416 - (conversion factor) : 28.179409 - ************************************************************ - - - *** Deallocated grid data - INFO: Deallocated basis set and atom data - - ---------------------------------------------------------------------- - wall time: 2.13sec - user: 2.11sec - sys: 0.02sec - ---------------------------------------------------------------------- - Fri Jan 20 15:09:44 2017 - Hello World! (tm) - - done. - -This is F-GIMIC. diff --git a/test/C4H4-old/int/grid.xyz b/test/C4H4-old/int/grid.xyz deleted file mode 100644 index 39b49947..00000000 --- a/test/C4H4-old/int/grid.xyz +++ /dev/null @@ -1,15 +0,0 @@ - 13 - - C -0.6461064630 0.0965643205 -0.0000000024 - C -2.2208694361 0.0965696961 0.0000000036 - C -2.2208604680 1.4260128907 -0.0000000036 - C -0.6461053187 1.4260088119 0.0000000024 - H -2.9834474856 -0.6682139020 -0.0000000000 - H 0.1164643319 -0.6682245631 -0.0000000005 - H -2.9834188983 2.1908129565 0.0000000000 - H 0.1164588734 2.1908032484 0.0000000005 -X -1.4334962173 -3.0632142658 2.6248251355 -X -1.4334962372 -3.0632142469 -2.6248251571 -X -1.4334832142 0.7460054816 2.6248251493 -X -1.4334832340 0.7460055005 -2.6248251434 -Be -1.4334962654 -3.0784964959 3.7042407285 diff --git a/test/C4H4-old/int/mol.xyz b/test/C4H4-old/int/mol.xyz deleted file mode 100644 index b0408e45..00000000 --- a/test/C4H4-old/int/mol.xyz +++ /dev/null @@ -1,10 +0,0 @@ - 8 - - C -0.6461064630 0.0965643205 -0.0000000024 - 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-## For edens only currently -#density="dens" -#morange=[0, 0] -#mofile="mos" - -# grid type can be: base/std, bond or file (see examples below) -Grid(base) { # define grid orthogonal to a bond - type=even # gauss distribution of grid points - origin=[-8.0, -8.0, 0.0] # origin of grid - ivec=[1.0, 0.0, 0.0] # basis vector i - jvec=[ 0.0, 1.0, 0.0] # basis vector j ( k = i x j ) - lengths=[16.0, 16.0, 0.0] # lenthts of (i,j,k) -# spacing=[0.5, 0.5, 0.5] # spacing of points on grid (i,j,k) - grid_points=[30, 30, 30] # number of gridpoints on grid (i,j,k) -# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') in deg -} - -Advanced { - lip_order=5 # order of Lagrange Interpolating Polynominals to use - spherical=off # don't touch, unless you REALLY know what you are doing - diamag=on # turn on/off diamagnetic contributions - paramag=on # turn on/off paramagnetic contributions - GIAO=on # turn on/off GIAOs. Don't change unless you know why. - screening=on # use screening to speed up - screening_thrs=1.d-8 # Screening threshold -} - -Essential { - acid=on -} -############################## -## Grid example collection -############################## - -# Grid(bond) { # define grid orthogonal to a bond -# type=gauss # gauss distribution of grid points -# bond=[1,2] # atom indeces for bond -# fixpoint=5 -# distance=1.5 # place grid 'distance' between atoms -# gauss_order=9 # order for gauss quadrature -# grid_points=[30,30,0] # number of gridpoints on grid (i,j,k) -# up=4.0 -# down=4.0 -# in=1.0 -# out=6.0 -# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees -## radius=1.0 # round grid: cut off at radius -# } - -## Read in grid from external file. -# Grid(file) { -# file=gridfile.grd -# } - diff --git a/test/benzene-old/2D/grid.xyz b/test/benzene-old/2D/grid.xyz deleted file mode 100644 index 04b4df5d..00000000 --- a/test/benzene-old/2D/grid.xyz +++ /dev/null @@ -1,19 +0,0 @@ - 17 - - C 1.2049777911 0.6956942520 0.0000000000 - C 1.2049777911 -0.6956942520 0.0000000000 - C 0.0000000000 -1.3913885041 0.0000000000 - C -1.2049777911 -0.6956942520 0.0000000000 - C -1.2049777911 0.6956942520 0.0000000000 - C 0.0000000000 1.3913885041 0.0000000000 - H 2.1430161769 1.2372709666 0.0000000000 - H 2.1430161769 -1.2372709666 0.0000000000 - H 0.0000000000 -2.4745419332 0.0000000000 - H -2.1430161769 -1.2372709666 0.0000000000 - H -2.1430161769 1.2372709666 0.0000000000 - H 0.0000000000 2.4745419332 0.0000000000 -X -4.2334179878 -4.2334179878 0.0000000000 -X 4.2334179878 -4.2334179878 0.0000000000 -X -4.2334179878 4.2334179878 0.0000000000 -X 4.2334179878 4.2334179878 0.0000000000 -Be -4.2334179878 -4.2334179878 1.0583544970 diff --git a/test/benzene-old/2D/jmod.txt.ref b/test/benzene-old/2D/jmod.txt.ref deleted file mode 100644 index 738e6758..00000000 --- a/test/benzene-old/2D/jmod.txt.ref +++ /dev/null @@ -1,930 +0,0 @@ - -4.2334180 -4.2334180 0.0000000 0.0000001 - 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b/test/benzene-old/3D/gimic.inp deleted file mode 100644 index 27f8598c..00000000 --- a/test/benzene-old/3D/gimic.inp +++ /dev/null @@ -1,69 +0,0 @@ -# NEW INPUT - -calc=cdens # cdens, integral, edens, divj -## dryrun=on # don't actually calculate (good for tuning grids, etc.) -title="" -basis="../MOL" -xdens="../XDENS" -debug=1 # debug print level -openshell=false -## show_axis=true # mark "up" axis in .xyz files -# magnet_axis=-z #[-] i,j,k || x,y,z -> align magnet along axis -magnet_axis=X #[-] i,j,k || x,y,z -> align magnet along axis -#magnet=[0.0, -1.0, 0.0] # magnet vector -##scale_vectors=1.0 - -## For edens only currently -#density="dens" -#morange=[0, 0] -#mofile="mos" - -# grid type can be: base/std, bond or file (see examples below) -Grid(base) { # define grid orthogonal to a bond - type=even # gauss distribution of grid points - origin=[-8.0, -8.0, -8.0] # origin of grid - ivec=[1.0, 0.0, 0.0] # basis vector i - jvec=[ 0.0, 1.0, 0.0] # basis vector j ( k = i x j ) - lengths=[16.0, 16.0, 16.0] # lenthts of (i,j,k) -# spacing=[0.5, 0.5, 0.5] # spacing of points on grid (i,j,k) - grid_points=[30, 30, 30] # number of gridpoints on grid (i,j,k) -# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') in deg -} - -Advanced { - lip_order=5 # order of Lagrange Interpolating Polynominals to use - spherical=off # don't touch, unless you REALLY know what you are doing - diamag=on # turn on/off diamagnetic contributions - paramag=on # turn on/off paramagnetic contributions - GIAO=on # turn on/off GIAOs. Don't change unless you know why. - screening=on # use screening to speed up - screening_thrs=1.d-8 # Screening threshold -} - -Essential { - acid=on -} -############################## -## Grid example collection -############################## - -# Grid(bond) { # define grid orthogonal to a bond -# type=gauss # gauss distribution of grid points -# bond=[1,2] # atom indeces for bond -# fixpoint=5 -# distance=1.5 # place grid 'distance' between atoms -# gauss_order=9 # order for gauss quadrature -# grid_points=[30,30,0] # number of gridpoints on grid (i,j,k) -# up=4.0 -# down=4.0 -# in=1.0 -# out=6.0 -# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees -## radius=1.0 # round grid: cut off at radius -# } - -## Read in grid from external file. -# Grid(file) { -# file=gridfile.grd -# } - diff --git a/test/benzene-old/3D/grid.xyz b/test/benzene-old/3D/grid.xyz deleted file mode 100644 index 736c6d2e..00000000 --- a/test/benzene-old/3D/grid.xyz +++ /dev/null @@ -1,23 +0,0 @@ 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-1.2049777911 0.6956942520 0.0000000000 - C 0.0000000000 1.3913885041 0.0000000000 - H 2.1430161769 1.2372709666 0.0000000000 - H 2.1430161769 -1.2372709666 0.0000000000 - H 0.0000000000 -2.4745419332 0.0000000000 - H -2.1430161769 -1.2372709666 0.0000000000 - H -2.1430161769 1.2372709666 0.0000000000 - H 0.0000000000 2.4745419332 0.0000000000 diff --git a/test/benzene-old/MOL b/test/benzene-old/MOL deleted file mode 120000 index b81974de..00000000 --- a/test/benzene-old/MOL +++ /dev/null @@ -1 +0,0 @@ -../benzene/MOL \ No newline at end of file diff --git a/test/benzene-old/ParaView-README b/test/benzene-old/ParaView-README deleted file mode 100644 index a27bed60..00000000 --- a/test/benzene-old/ParaView-README +++ /dev/null @@ -1,13 +0,0 @@ - - Visualizations in ParaView ------------------------------------------------- - -- In order to view the sample ParaView states, it is necessary to give the path to the jvec.vti file on your computer. This can be done from the directory containing the README file in the following way: - -(cd ./2D/ && JVEC=$(pwd) && sedstring="s:@JVEC@:$JVEC/jvec.vti:" && sed "$sedstring" jvec-2d-paraview.pvsm.in > jvec-2d-paraview.pvsm) - -(cd ./3D/ && VTI=$(pwd) && for fname in acid jmod jvec; do sedstring="s:@VTI@:$VTI/$fname.vti:" && sed "$sedstring" $fname-paraview.pvsm.in > $fname-paraview.pvsm; done) - -NOTE: Please do not forget the brackets. They cause all the commands to be exectued in the same shell. - -NOTE 2: If your ParaView is installed under Windows, you need to provide the path manually by replacing @VTI@ in the pvsm.in files with C:\path\to\jvec.vti diff --git a/test/benzene-old/README b/test/benzene-old/README deleted file mode 100644 index 9925e56a..00000000 --- a/test/benzene-old/README +++ /dev/null @@ -1,20 +0,0 @@ - -Example: benzene B3LYP/def2-TZVP - -- Integration over a bond - - J, Jmod, ACID -- 3D cube files and VTK vti files - - JVEC, JMOD, ACID - - JVEC as vector and 3D streamline - - ACID as surface - - paraview examples see files.pvsm - - open paraview, load pvsm file - - paraview needs files.vti as input information - - note ALL vti files contain data in atomic units - therefore you need to convert the mol.xyz file from Angstroem - to bohr - - note this is not the case for the cube files -- 2D VTK vti file for JVEC - - visualization as vectors and streamlines LIC - - note you need to replace NAN in the header of the vti file with zero - - this needs to be fixed diff --git a/test/benzene-old/XDENS b/test/benzene-old/XDENS deleted file mode 120000 index 35482e5f..00000000 --- a/test/benzene-old/XDENS +++ /dev/null @@ -1 +0,0 @@ -../benzene/XDENS \ No newline at end of file diff --git a/test/benzene-old/int/gimic.inp b/test/benzene-old/int/gimic.inp deleted file mode 100644 index 9449511b..00000000 --- a/test/benzene-old/int/gimic.inp +++ /dev/null @@ -1,78 +0,0 @@ -# NEW INPUT - -calc=integral # cdens, integral, edens, divj -#dryrun=off # don't actually calculate (good for tuning grids, etc.) -title="" -basis="../MOL" -xdens="../XDENS" -debug=1 # debug print level -openshell=false -# show_axis=true # mark "up" axis in .xyz files -magnet_axis=X #[-] i,j,k || x,y,z -> align magnet along axis -# magnet=[ 0.0, 0.0, -1.0 ] # magnet vector - -## For edens only currently -#density="dens" -#morange=[0, 0] -#mofile="mos" - -# grid type can be: base/std, bond or file (see examples below) -Grid(bond) { # define grid orthogonal to a bond - type=gauss # gauss distribution of grid points - bond=[1,2] - fixpoint=4 -# coord1=[0.0, 0.0, 2.145166] # "atom" coordinates -# coord2=[0.0, 0.0, -2.145166] -# fixcoord=[0.0, 0.0, 0.0] - distance=1.32 # place grid 'distance' between atoms - gauss_order=9 # order for gauss quadrature - grid_points=[30, 30, 0] -# up=4.0 -# down=4.0 -# in=1.0 -# out=6.0 -# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees -# spacing=[0.02, 0.02, 0.02] # spacing of points on grid (i,j,k) - height=[-5.0, 5.0] - width=[-2.2, 5.0] -# ## radius=1.0 # round grid: cut off at radius -} - -Advanced { - lip_order=5 # order of Lagrange Interpolating Polynominals to use - spherical=off # don't touch, unless you REALLY know what you are doing - diamag=on # turn on/off diamagnetic contributions - paramag=on # turn on/off paramagnetic contributions - GIAO=on # turn on/off GIAOs. Don't change unless you know why. - screening=on # use screening to speed up - screening_thrs=1.d-8 # Screening threshold -} - -Essential { - acid=on -} - -############################## -## Grid example collection -############################## - -# Grid(bond) { # define grid orthogonal to a bond -# type=gauss # gauss distribution of grid points -# bond=[1,2] # atom indeces for bond -# fixpoint=5 -# distance=1.5 # place grid 'distance' between atoms -# gauss_order=9 # order for gauss quadrature -# grid_points=[30,30,0] # number of gridpoints on grid (i,j,k) -# up=4.0 -# down=4.0 -# in=1.0 -# out=6.0 -# rotation=[0.0,0.0,0.0] # Rotation of (i,j,k) -> (i',j',k') degrees -## radius=1.0 # round grid: cut off at radius -# } - -## Read in grid from external file. -# Grid(file) { -# file=gridfile.grd -# } - diff --git a/test/benzene-old/int/gimic.out b/test/benzene-old/int/gimic.out deleted file mode 100644 index 4b62044c..00000000 --- a/test/benzene-old/int/gimic.out +++ /dev/null @@ -1,100 +0,0 @@ - - **************************************************************** - *** *** - *** GIMIC 2.1.4 (6137b14) *** - *** Written by Jonas Juselius *** - *** *** - *** This software is copyright (c) 2003-2011 by *** - *** Jonas Juselius, University of Tromsø. *** - *** *** - *** You are free to distribute this software under the *** - *** terms of the GNU General Public License *** - *** *** - *** A Pretty Advanced 'Hello World!' Program *** - **************************************************************** - - Mon Dec 19 15:29:32 2016 - TITLE: - - INFO: Detected TURBOMOLE input - - Number of atoms = 12 - - Normalizing basis - - Total number of primitive GTO's 354 - Total number of contracted GTO's 252 - - *** Calculating screening coefficients - INFO: Screening threshold: 0.1000E-07 - - INFO: Reordering densities [TURBOMOLE] - - Integration grid data - ------------------------------------------------ - center 2.277078 -0.005328 0.000000 - origin 7.277078 -0.005328 -5.000000 - basv1 0.000000 0.000000 1.000000 - basv2 -1.000000 0.000000 0.000000 - basv3 0.000000 -1.000000 0.000000 - lenghts 10.000000 7.200000 0.000000 - magnet 0.000000 0.000000 -1.000000 - - Grid mode = bond - INFO: Integration grid selected. - INFO: Adjusted number of grid points for quadrature: 36 36 0 - Number of grid points : 36 36 1 - Total number of grid points : 1296 - - *** Grid plot in grid.xyz - INFO: Closed-shell calculation - - Integrating current density - ***************************************** - *** Integrating |J| - - ************************************************************ - Induced mod current (au) : 0.418819 - Positive contribution: 0.595170 ( 16.771552 ) - Negative contribution: -0.176352 ( -4.969481 ) - - Induced mod current (nA/T) : 11.802071 - (conversion factor) : 28.179409 - ************************************************************ - - - *** Integrating current - - ************************************************************ - Induced current (au) : 0.418821 - Positive contribution: 0.595166 ( 16.771417 ) - Negative contribution: -0.176344 ( -4.969283 ) - - Induced current (nA/T) : 11.802134 - (conversion factor) : 28.179409 - ************************************************************ - - - *** Integrating ACID density - - ************************************************************ - ACID (au) sqrt(delta J^2): 0.118838 - ACID (nA/T) : 3.348788 - - ************************************************************ - - - *** Deallocated grid data - INFO: Deallocated basis set and atom data - - ---------------------------------------------------------------------- - wall time: 18.56sec - user: 18.56sec - sys: 0.00sec - ---------------------------------------------------------------------- - Mon Dec 19 15:29:51 2016 - Hello World! (tm) - - done. - -This is F-GIMIC. diff --git a/test/benzene-old/int/grid.xyz b/test/benzene-old/int/grid.xyz deleted file mode 100644 index f60378d6..00000000 --- a/test/benzene-old/int/grid.xyz +++ /dev/null @@ -1,19 +0,0 @@ - 17 - - C 1.2049777911 0.6956942520 0.0000000000 - C 1.2049777911 -0.6956942520 0.0000000000 - C 0.0000000000 -1.3913885041 0.0000000000 - C -1.2049777911 -0.6956942520 0.0000000000 - C -1.2049777911 0.6956942520 0.0000000000 - C 0.0000000000 1.3913885041 0.0000000000 - H 2.1430161769 1.2372709666 0.0000000000 - H 2.1430161769 -1.2372709666 0.0000000000 - H 0.0000000000 -2.4745419332 0.0000000000 - H -2.1430161769 -1.2372709666 0.0000000000 - H -2.1430161769 1.2372709666 0.0000000000 - H 0.0000000000 2.4745419332 0.0000000000 -X 3.8357000443 -0.0028197160 -2.6248251463 -X 3.8357000443 -0.0028197160 2.6248251463 -X 0.0559518336 -0.0028197160 -2.6248251463 -X 0.0559518336 -0.0028197160 2.6248251463 -Be 3.8508640335 -0.0028197160 -3.7042407393 diff --git a/test/benzene-old/int/mol.xyz b/test/benzene-old/int/mol.xyz deleted file mode 100644 index e0b0fa26..00000000 --- a/test/benzene-old/int/mol.xyz +++ /dev/null @@ -1,14 +0,0 @@ - 12 - - C 1.2049777911 0.6956942520 0.0000000000 - C 1.2049777911 -0.6956942520 0.0000000000 - C 0.0000000000 -1.3913885041 0.0000000000 - C -1.2049777911 -0.6956942520 0.0000000000 - C -1.2049777911 0.6956942520 0.0000000000 - C 0.0000000000 1.3913885041 0.0000000000 - H 2.1430161769 1.2372709666 0.0000000000 - H 2.1430161769 -1.2372709666 0.0000000000 - H 0.0000000000 -2.4745419332 0.0000000000 - H -2.1430161769 -1.2372709666 0.0000000000 - H -2.1430161769 1.2372709666 0.0000000000 - H 0.0000000000 2.4745419332 0.0000000000 From 16c12fd2f5a99efbe1f9924499f035447af59295 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Thu, 30 Nov 2017 19:37:11 +0100 Subject: [PATCH 18/27] rm old test scripts --- test/gimic-test-2D-3D.sh | 109 ----------------------------------- test/gimic-test.sh | 120 --------------------------------------- 2 files changed, 229 deletions(-) delete mode 100755 test/gimic-test-2D-3D.sh delete mode 100755 test/gimic-test.sh diff --git a/test/gimic-test-2D-3D.sh b/test/gimic-test-2D-3D.sh deleted file mode 100755 index 9cb1a902..00000000 --- a/test/gimic-test-2D-3D.sh +++ /dev/null @@ -1,109 +0,0 @@ -#!/usr/bin/env bash - -# radovan: this is to figure out the location of this script -# http://stackoverflow.com/questions/59895/can-a-bash-script-tell-what-directory-its-stored-in -SOURCE="${BASH_SOURCE[0]}" -while [ -h "$SOURCE" ]; do # resolve $SOURCE until the file is no longer a symlink - SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )" - SOURCE="$(readlink "$SOURCE")" - # if $SOURCE was a relative symlink, we need to resolve it relative to the path where the symlink file was located - [[ $SOURCE != /* ]] && SOURCE="$SCRIPT_DIR/$SOURCE" -done -SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )" - -cd $SCRIPT_DIR - -function runtest() { - dim=$1 - - # Make a temporary directory for the test - mkdir ../tmp - - if [ $verbose -eq 1 ] - then - printf "\n\nPerforming test on $testname $dim current density\n\n" - fi - - mkdir ../tmp/$testname - cp ./$testname/MOL ./$testname/XDENS ../tmp - cp ./$testname/$dim/gimic.inp ../tmp/$testname - (cd ../tmp/$testname && $gimicdir/gimic gimic.inp > gimic.test.out ) - - - # variable to track the number of the test executed - i=0 - - if [ $dim = "2D" ]; then - files="jvec.txt jvec.vti acid.txt jmod.txt" - fi - if [ $dim = "3D" ]; then - files="jvec.txt jvec.vti acid.txt jmod.txt acid.cube acid.vti jmod.cube jmod_quasi.cube jmod.vti" - fi - - for file in $files - do - i=$(( $i + 1 )) - if diff ../tmp/$testname/$file ./$testname/$dim/$file.ref >/dev/null - then - if [ $verbose -eq 1 ] - then - echo test$i: $file Same - fi - else - success=$(( $success + 1 )) - if [ $verbose -eq 1 ] - then - echo test$i: $file Different - fi - fi - done - - if [ $verbose -eq 1 ] - then - echo Outcome of the test on $testname - echo $success # successful result is success=0 - fi - - rm -rf ../tmp -} - - -arg="$2" - -if [ -z $arg ] -then - arg=0 # verbose off -fi - -if [ $arg = "-v" ] -then - verbose=1 # verbose on -else - verbose=0 # verbose off -fi - -gimicdir="$1" - -if [ -z $gimicdir ] -then - echo "Gimic directory not specified as a command line argument" - exit -fi - -# Initialize the variable to check the success of the test runs -success=0 - -molecules="benzene-old" - -for testname in $molecules -do - runtest 2D - runtest 3D -done - -if [ $verbose -eq 1 ] -then - printf "\nSuccess of all tests:\n" -fi - -echo $success diff --git a/test/gimic-test.sh b/test/gimic-test.sh deleted file mode 100755 index 25742345..00000000 --- a/test/gimic-test.sh +++ /dev/null @@ -1,120 +0,0 @@ -#!/usr/bin/env bash - -# radovan: this is to figure out the location of this script -# http://stackoverflow.com/questions/59895/can-a-bash-script-tell-what-directory-its-stored-in -SOURCE="${BASH_SOURCE[0]}" -while [ -h "$SOURCE" ]; do # resolve $SOURCE until the file is no longer a symlink - SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )" - SOURCE="$(readlink "$SOURCE")" - # if $SOURCE was a relative symlink, we need to resolve it relative to the path where the symlink file was located - [[ $SOURCE != /* ]] && SOURCE="$SCRIPT_DIR/$SOURCE" -done -SCRIPT_DIR="$( cd -P "$( dirname "$SOURCE" )" && pwd )" - -cd $SCRIPT_DIR - -function runtest() { - if [ $verbose -eq 1 ] - then - printf "\n\nPerforming test on $testname bond integral\n\n" - fi - - # Create a temporary directory for each test molecule, copy the input file there, then execute the calculation in it - mkdir ../tmp/$testname - - cp ./$testname/int/gimic.inp ../tmp/$testname - cp ./$testname/MOL ./$testname/XDENS ../tmp - (cd ../tmp/$testname && $gimicdir/gimic gimic.inp > gimic.test.out ) - - diatropic=$(grep -A 2 "Induced current" ../tmp/$testname/gimic.test.out | awk '{ if (NR == 2) printf("% f\n", $5); }') - paratropic=$(grep -A 2 "Induced current" ../tmp/$testname/gimic.test.out | awk '{ if (NR == 3) printf("% f\n", $5); }') - total=$(grep "Induced current (nA/T)" ../tmp/$testname/gimic.test.out | awk '{printf("% f\n", $5); }') - - # Debugging - if [ $verbose -eq 1 ] - then - echo Calculated values: - echo $diatropic $paratropic $total - fi - - dia_ref=$(grep -A 2 "Induced current" ./$testname/int/gimic.out | awk '{ if (NR == 2) printf("% f\n", $5); }') - para_ref=$(grep -A 2 "Induced current" ./$testname/int/gimic.out | awk '{ if (NR == 3) printf("% f\n", $5); }') - total_ref=$(grep "Induced current (nA/T)" ./$testname/int/gimic.out | awk '{printf("% f\n", $5); }') - - # Debugging - if [ $verbose -eq 1 ] - then - echo Reference values: - echo $dia_ref $para_ref $total_ref - fi - - # avoid returning success value by default - test1=2 - test2=2 - test3=2 - - test1=$( awk -v diatropic="$diatropic" -v dia_ref="$dia_ref" 'BEGIN{ if ((dia_ref - diatropic) < 1e-5) { print 0; } else {print 1; } }' ) - test2=$( awk -v paratropic="$paratropic" -v para_ref="$para_ref" 'BEGIN{ if ((para_ref - paratropic) < 1e-5) { print 0; } else {print 1; } }' ) - test3=$( awk -v total="$total" -v total_ref="$total_ref" 'BEGIN{ if ((total_ref - total) < 1e-5) { print 0; } else {print 1; } }' ) - - #Debugging - if [ $verbose -eq 1 ] - then - echo "Tests for diatropic, paratropic and total current respectively:" - echo $test1 $test2 $test3 - fi - - success=$(( $success + $test1 + $test2 + $test3 )) - if [ $verbose -eq 1 ] - then - echo Outcome of the test on $testname - echo $success # successful result is success=0 - fi - - rm -rf ../tmp/XDENS ../tmp/MOL -} - - -arg="$2" - -if [ -z $arg ] -then - arg=0 # verbose off -fi - -if [ $arg = "-v" ] -then - verbose=1 # verbose on -else - verbose=0 # verbose off -fi - -gimicdir="$1" - -if [ -z $gimicdir ] -then - echo "Gimic directory not specified as a command line argument" - exit -fi - -# Initialize the variable to check the success of the test runs -success=0 - -# Make a temporary directory for the test -mkdir ../tmp - -molecules="benzene-old C4H4-old" - -for testname in $molecules -do - runtest -done - -if [ $verbose -eq 1 ] -then - printf "\nSuccess of all tests:\n" -fi - -rm -rf ../tmp - -echo $success From 9f147512d564872da81c56d12cf3f417a1e717c6 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 00:21:02 +0100 Subject: [PATCH 19/27] wrap long line --- test/CMakeLists.txt | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index b399aac5..9c8956c1 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -60,6 +60,9 @@ foreach(_name ) add_test( NAME ${_name} - COMMAND ${PROJECT_SOURCE_DIR}/test/${_name}/test --binary-dir=${PROJECT_BINARY_DIR}/bin --work-dir=${PROJECT_BINARY_DIR}/test/${_name} --verbose + COMMAND ${PROJECT_SOURCE_DIR}/test/${_name}/test + --binary-dir=${PROJECT_BINARY_DIR}/bin + --work-dir=${PROJECT_BINARY_DIR}/test/${_name} + --verbose ) endforeach() From d8f4191ef9cf1fa0a5c443b3efe2246896cdfc7a Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 00:21:18 +0100 Subject: [PATCH 20/27] rm hack --- src/CMakeLists.txt | 6 ------ 1 file changed, 6 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index d1f600a9..1e4e87b2 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -1,9 +1,3 @@ -# hack for Travis because we have a strange dependency on numpy header files -# remove this once we get rid of Cython -if(DEFINED ENV{TRAVIS_TEST}) - include_directories(/home/travis/virtualenv/python2.7.9/lib/python2.7/site-packages/numpy/core/include/) -endif() - include_directories(${CMAKE_BINARY_DIR}) include(ExternalProject) add_subdirectory(libgimic) From 109ec7f08024d57709892c99aa122044b32355e4 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 00:21:54 +0100 Subject: [PATCH 21/27] give more debug info --- .travis.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.travis.yml b/.travis.yml index 6f89b400..e22726bc 100644 --- a/.travis.yml +++ b/.travis.yml @@ -28,6 +28,7 @@ script: - make - make install - make test + - cat Testing/Temporary/LastTest.log notifications: email: false From 6dc1d0fde8d07901ad737503c0abfe89376ff11f Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 11:47:31 +0100 Subject: [PATCH 22/27] rm debug print --- .travis.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.travis.yml b/.travis.yml index e22726bc..8bd4a5a7 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,7 +1,7 @@ language: python python: - 2.7 - + sudo: false matrix: @@ -28,7 +28,6 @@ script: - make - make install - make test - - cat Testing/Temporary/LastTest.log notifications: email: false From d378574a4cb550a8de32f5364ac0cc25c17b1030 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 11:47:51 +0100 Subject: [PATCH 23/27] reformulate test function --- test/CMakeLists.txt | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 9c8956c1..fdd6061d 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -60,9 +60,10 @@ foreach(_name ) add_test( NAME ${_name} - COMMAND ${PROJECT_SOURCE_DIR}/test/${_name}/test + COMMAND ./test --binary-dir=${PROJECT_BINARY_DIR}/bin --work-dir=${PROJECT_BINARY_DIR}/test/${_name} --verbose + WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/test/${_name} ) endforeach() From 88bb9a1d0b8c59203daadf22fb879eff045abe14 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 11:47:59 +0100 Subject: [PATCH 24/27] bugfix in runtest: write stdout/stderr to proper paths --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index 11354dfa..6b1859df 100644 --- a/requirements.txt +++ b/requirements.txt @@ -4,4 +4,4 @@ pyparsing pyyaml sphinx sphinx_rtd_theme -runtest == 2.1.0 +git+https://github.com/bast/runtest.git@master From 0e97236ff2288fceec4c38c994abaab4d8faedae Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 11:54:29 +0100 Subject: [PATCH 25/27] add debug printout so we see why the test fails --- .travis.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.travis.yml b/.travis.yml index 8bd4a5a7..ae6bfdbb 100644 --- a/.travis.yml +++ b/.travis.yml @@ -28,6 +28,7 @@ script: - make - make install - make test + - cat Testing/Temporary/LastTest.log notifications: email: false From 9b4d325e3bfaf7ecd0e1af545084a1493469793f Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 12:08:42 +0100 Subject: [PATCH 26/27] fix path to input files --- test/c4h4/integration/gimic.inp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/c4h4/integration/gimic.inp b/test/c4h4/integration/gimic.inp index d5368b85..d133b2e8 100644 --- a/test/c4h4/integration/gimic.inp +++ b/test/c4h4/integration/gimic.inp @@ -3,8 +3,8 @@ calc=integral # cdens, integral, edens, divj #dryrun=off # don't actually calculate (good for tuning grids, etc.) title="" -basis="../MOL" -xdens="../XDENS" +basis="MOL" +xdens="XDENS" debug=1 # debug print level openshell=false #show_axis=true # mark "up" axis in .xyz files From 3fa779c41dc533eab9a274488a5092ac1e4fb383 Mon Sep 17 00:00:00 2001 From: Radovan Bast Date: Fri, 1 Dec 2017 12:08:58 +0100 Subject: [PATCH 27/27] rm debug print --- .travis.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index ae6bfdbb..8bd4a5a7 100644 --- a/.travis.yml +++ b/.travis.yml @@ -28,7 +28,6 @@ script: - make - make install - make test - - cat Testing/Temporary/LastTest.log notifications: email: false