Add functional tests to script (only config checks so far)

EzryStIago · Apr 1, 2022 · a4112e8 · a4112e8
1 parent 941c482
commit a4112e8
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Showing 83 changed files with 2,532 additions and 9 deletions.
diff --git a/cmake/buildColvarsTests.cmake b/cmake/buildColvarsTests.cmake
@@ -1,25 +1,49 @@
 if(BUILD_TESTS)
+
+  # Build functional tests' executables
   add_subdirectory(${COLVARS_SOURCE_DIR}/tests/functional tests/functional)
+
   if(DEFINED CMAKE_SYSTEM_NAME)
-    if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux")
-      message(STATUS "Copying input files for tests")
-      # TODO make this portable outside Linux
-      add_custom_command(TARGET colvars POST_BUILD
-        COMMAND bash build_tests.sh
-        ${CMAKE_BINARY_DIR}/tests/functional
-        WORKING_DIRECTORY ${COLVARS_SOURCE_DIR}/tests)
+
+    if(CMAKE_SYSTEM_NAME STREQUAL "Linux")
+
+      # TODO automate this step and make it OS-portable
+      # add_custom_command(TARGET colvars POST_BUILD
+      #   COMMAND bash build_tests.sh
+      #   ${CMAKE_BINARY_DIR}/tests/functional
+      #   WORKING_DIRECTORY ${COLVARS_SOURCE_DIR}/tests)
+
+      # Copy the Colvars configuration files
+      file(GLOB TEST_CONFIG_FILES ${COLVARS_SOURCE_DIR}/tests/input_files/*/test.in)
+      foreach(TEST_CONFIG_FILE ${TEST_CONFIG_FILES})
+        get_filename_component(TEST_NAME ${TEST_CONFIG_FILE} DIRECTORY)
+        get_filename_component(TEST_NAME ${TEST_NAME} NAME)
+        add_custom_command(TARGET colvars POST_BUILD
+          COMMAND ${CMAKE_COMMAND}
+          -E copy ${TEST_CONFIG_FILE}
+          ${CMAKE_BINARY_DIR}/tests/functional/${TEST_NAME}/test.in)
+        add_test(NAME ${TEST_NAME}
+          COMMAND run_colvars_test ${TEST_NAME}/test.in
+          WORKING_DIRECTORY
+          ${CMAKE_CURRENT_BINARY_DIR}/tests/functional)
+      endforeach()
+
+      # Copy other input files (coordinates, index files, etc)
       file(GLOB TEST_INPUT_FILES ${COLVARS_SOURCE_DIR}/tests/input_files/*)
-      message("${TEST_INPUT_FILES}")
       foreach(TEST_INPUT_FILE ${TEST_INPUT_FILES})
         add_custom_command(TARGET colvars POST_BUILD
           COMMAND ${CMAKE_COMMAND}
-          -E copy ${TEST_INPUT_FILE} ${CMAKE_BINARY_DIR}/tests/functional)
+          -E copy ${TEST_INPUT_FILE}
+          ${CMAKE_BINARY_DIR}/tests/functional)
       endforeach(TEST_INPUT_FILE)
+
     endif()
   endif()
+  enable_testing()
 endif()
 
 option(BUILD_UNITTESTS "Build unit tests" ${BUILD_TESTS})
 if(BUILD_UNITTESTS)
+  # Build unit tests executables
   add_subdirectory(${COLVARS_SOURCE_DIR}/tests/unittests tests/unittests)
 endif()
diff --git a/devel-tools/build_test_library.cmake b/devel-tools/build_test_library.cmake
@@ -112,3 +112,14 @@ execute_process(
 if(NOT result EQUAL 0)
   message(FATAL_ERROR "Error building library.")
 endif()
+
+
+execute_process(
+  COMMAND ${CMAKE_CTEST_COMMAND}
+  --test-dir ${BUILD_DIR}
+  RESULT_VARIABLE result
+  )
+
+if(NOT result EQUAL 0)
+  message(FATAL_ERROR "Error running tests.")
+endif()
diff --git a/tests/input_files/angle_harmonic-fixed/test.in b/tests/input_files/angle_harmonic-fixed/test.in
@@ -0,0 +1,30 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    angle {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group3 {
+            indexGroup group3
+        }
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/coordnum-aniso-pairlist_harmonic-fixed/test.in b/tests/input_files/coordnum-aniso-pairlist_harmonic-fixed/test.in
@@ -0,0 +1,29 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+    outputAppliedForce on
+
+    width 0.5
+
+    coordNum {
+        cutoff3 (0.3, 0.6, 0.4)
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        tolerance 0.01
+        pairListFrequency 2
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/coordnum-aniso_harmonic-fixed/test.in b/tests/input_files/coordnum-aniso_harmonic-fixed/test.in
@@ -0,0 +1,28 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    coordNum {
+        cutoff3 (0.3, 0.6, 0.4)
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/coordnum-group2centeronly_harmonic-fixed/test.in b/tests/input_files/coordnum-group2centeronly_harmonic-fixed/test.in
@@ -0,0 +1,28 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    coordNum {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group2CenterOnly yes
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/coordnum-pairlist_harmonic-fixed/test.in b/tests/input_files/coordnum-pairlist_harmonic-fixed/test.in
@@ -0,0 +1,29 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    coordNum {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        tolerance 0.01
+        pairListFrequency 2
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/coordnum_harmonic-fixed/test.in b/tests/input_files/coordnum_harmonic-fixed/test.in
@@ -0,0 +1,27 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    coordNum {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/customfunction_harmonic-fixed/test.in b/tests/input_files/customfunction_harmonic-fixed/test.in
@@ -0,0 +1,4 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
diff --git a/tests/input_files/dihedral_harmonic-fixed/test.in b/tests/input_files/dihedral_harmonic-fixed/test.in
@@ -0,0 +1,33 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    dihedral {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group3 {
+            indexGroup group3
+        }
+        group4 {
+            indexGroup group4
+        }
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}
diff --git a/tests/input_files/dihedral_histogram-customgrid-periodic/test.in b/tests/input_files/dihedral_histogram-customgrid-periodic/test.in
@@ -0,0 +1,36 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    dihedral {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group3 {
+            indexGroup group3
+        }
+        group4 {
+            indexGroup group4
+        }
+    }
+} 
+
+histogram {
+    colvars    one
+    histogramGrid {
+        widths 5
+        lowerBoundaries -60
+        upperBoundaries 300
+    }
+}
diff --git a/tests/input_files/dihedralwalls/test.in b/tests/input_files/dihedralwalls/test.in
@@ -0,0 +1,34 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    dihedral {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group3 {
+            indexGroup group3
+        }
+        group4 {
+            indexGroup group4
+        }
+    }
+} 
+
+harmonicWalls {
+    colvars        one
+    lowerWalls     -10.0
+    upperWalls     +10.0
+    forceConstant  0.001
+}
diff --git a/tests/input_files/dipoleangle_harmonic-fixed/test.in b/tests/input_files/dipoleangle_harmonic-fixed/test.in
@@ -0,0 +1,30 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+
+    name one
+
+    outputAppliedForce on
+
+    width 0.5
+
+    dipoleAngle {
+        group1 {
+            indexGroup group1
+        }
+        group2 {
+            indexGroup group2
+        }
+        group3 {
+            indexGroup group3
+        }
+    }
+} 
+
+harmonic {
+    colvars        one
+    centers        0.1
+    forceConstant  0.001
+}