Merge pull request #572 from votca/file_based_unittests

refactored some tests to use files instead of source code data

CHANGELOG.rst

@@ -22,6 +22,7 @@ Version 2021-dev
 -  convert markdown to rst format (#559)
 -  read units stored in H5MD file (#549)
 -  enable CXX only in CMake (#560)
+-  refactored tests to use files instead of data in source code (#572)
 
 Version 1.6.2 (released XX.07.20)
 =================================

src/tests/CMakeLists.txt

@@ -23,6 +23,7 @@ foreach(PROG
 
   file(GLOB ${PROG}_SOURCES ${PROG}.cc)
   add_executable(unit_${PROG} ${${PROG}_SOURCES})
+  target_compile_definitions(unit_${PROG} PRIVATE CSG_TEST_DATA_FOLDER="${CMAKE_CURRENT_SOURCE_DIR}/DataFiles")
   if(PROG STREQUAL "test_bondedstatistics" OR PROG STREQUAL "test_tabulatedpotential")
     target_link_libraries(unit_${PROG} votca_csg_boltzmann)
   endif()

src/tests/DataFiles/lammpsdumpreaderwriter/test_thiophene.dump

@@ -0,0 +1,25 @@
+ITEM: TIMESTEP
+1
+ITEM: NUMBER OF ATOMS
+16
+ITEM: BOX BOUNDS pp pp pp
+0 100.000000
+0 100.000000
+0 100.000000
+ITEM: ATOMS id type x y z vx vy vz fx fy fz
+1 0 3.571663 -2.912328 0.627991 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+2 0 2.702771 -1.746477 0.724159 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+3 0 1.448135 -2.025836 0.308560 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+4 0 2.946939 -3.992905 0.161081 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+5 1 4.611604 -2.882320 0.919327 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+6 2 1.284820 -3.692216 -0.197094 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+7 1 3.374874 -4.971104 0.004941 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+8 1 3.082680 -0.806748 1.097073 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+9 0 0.244597 -1.159273 0.241620 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+10 2 -0.599083 -0.820914 -1.247944 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+11 0 -0.362405 -0.567118 1.284770 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+12 1 -0.017750 -0.642753 2.305544 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+13 0 -1.542466 0.201364 0.915934 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+14 0 -1.764805 0.138711 -0.400894 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+15 1 -2.563883 0.611988 -0.947270 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000
+16 1 -2.121735 0.732859 1.656506 0.000000 0.000000 0.000000 0.100000 0.100000 0.100000

src/tests/DataFiles/pdbreader/Molecule1.pdb

@@ -0,0 +1,24 @@
+COMPND    UNNAMED
+AUTHOR    GENERATED BY OPEN BABEL 2.4.1
+HETATM    1  C   UNL     1      -5.249   1.055  -0.000  1.00  0.00           C
+HETATM    2  H   UNL     1      -6.202   1.521  -0.141  1.00  0.00           H
+HETATM    3  H   UNL     1      -5.390   0.026   0.255  1.00  0.00           H
+HETATM    4  H   UNL     1      -4.682   1.124  -0.904  1.00  0.00           H
+HETATM    5  H   UNL     1      -4.724   1.550   0.790  1.00  0.00           H
+HETATM    6  C   UNL     2      -2.248   1.671  -0.000  1.00  0.00           C
+HETATM    7  H   UNL     2      -1.518   2.451   0.051  1.00  0.00           H
+HETATM    8  H   UNL     2      -3.153   1.999   0.467  1.00  0.00           H
+HETATM    9  H   UNL     2      -2.442   1.430  -1.024  1.00  0.00           H
+HETATM   10  H   UNL     2      -1.880   0.804   0.507  1.00  0.00           H
+CONECT    1    2    3    4    5
+CONECT    2    1
+CONECT    3    1
+CONECT    4    1
+CONECT    5    1
+CONECT    6    7    8    9   10
+CONECT    7    6
+CONECT    8    6
+CONECT    9    6
+CONECT   10    6
+MASTER        0    0    0    0    0    0    0    0   10    0   10    0
+END