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36 set(REGRESSIONTEST_PATH "" CACHE PATH "Directory containing regressiontests")
37 mark_as_advanced(REGRESSIONTEST_PATH)
38 option(REGRESSIONTEST_DOWNLOAD
39 "Automatically download regressiontests. Tests can be run with ctest." OFF)
41 if(REGRESSIONTEST_DOWNLOAD)
42 if (NOT SOURCE_IS_SOURCE_DISTRIBUTION)
43 set(REGRESSIONTEST_URL https://gitlab.com/gromacs/gromacs-regressiontests/-/archive/${REGRESSIONTEST_BRANCH}/gromacs-regressiontests-${REGRESSIONTEST_BRANCH}.tar.gz)
44 # REGRESSIONTEST_PATH for dev trees is set later based on the dirname found in the tar
46 set(REGRESSIONTEST_URL https://ftp.gromacs.org/regressiontests/regressiontests-${REGRESSIONTEST_VERSION}.tar.gz)
47 set(REGRESSIONTEST_PATH
48 "${CMAKE_CURRENT_BINARY_DIR}/regressiontests-${REGRESSIONTEST_VERSION}"
49 CACHE PATH "Path to auto-downloaded regressiontests" FORCE)
51 set(REGRESSIONTEST_FILE "${CMAKE_CURRENT_BINARY_DIR}/regressiontests.tgz")
52 message("Downloading: ${REGRESSIONTEST_URL}")
53 file(DOWNLOAD ${REGRESSIONTEST_URL} "${REGRESSIONTEST_FILE}" SHOW_PROGRESS STATUS status LOG log)
54 list(GET status 0 status_code)
55 list(GET status 1 status_string)
57 if(NOT status_code EQUAL 0)
58 message(FATAL_ERROR "error: downloading '${REGRESSIONTEST_URL}' failed
59 status_code: ${status_code}
60 status_string: ${status_string}
63 if (SOURCE_IS_SOURCE_DISTRIBUTION)
64 file(MD5 ${REGRESSIONTEST_FILE} COMPUTED_MD5SUM)
65 if(NOT ${REGRESSIONTEST_MD5SUM} STREQUAL ${COMPUTED_MD5SUM})
66 message(FATAL_ERROR "Download of regressiontests failed. Expected MD5 of ${REGRESSIONTEST_MD5SUM} but download has ${COMPUTED_MD5SUM}")
69 # Extract the REGRESSIONTEST_PATH from the tar when using dev tree.
70 execute_process(COMMAND ${CMAKE_COMMAND} -E tar tf "${REGRESSIONTEST_FILE}"
71 RESULT_VARIABLE _tar_tf_res
72 OUTPUT_VARIABLE _tar_tf_out)
73 if (${_tar_tf_res} EQUAL 0)
74 string(REGEX REPLACE "/\n.*$" "" _regressiontest_dir "${_tar_tf_out}")
75 set(REGRESSIONTEST_PATH "${CMAKE_CURRENT_BINARY_DIR}/${_regressiontest_dir}"
76 CACHE PATH "Path to auto-downloaded regressiontests" FORCE)
78 message(FATAL_ERROR "Failed to list the contents of the downloaded tarball: ${REGRESSIONTEST_FILE}")
82 file(REMOVE_RECURSE "${REGRESSIONTEST_PATH}") #delete potential prior folder
83 execute_process(COMMAND ${CMAKE_COMMAND} -E tar xf "${REGRESSIONTEST_FILE}"
84 WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}")
85 if(NOT EXISTS ${REGRESSIONTEST_PATH}/gmxtest.pl)
86 message(FATAL_ERROR "Download incorrect. Doesn't contain required gmxtest.pl")
88 set(REGRESSIONTEST_DOWNLOAD OFF CACHE BOOL "Tests already downloaded. Set to yes to download again" FORCE)
91 if(REGRESSIONTEST_PATH AND (CMAKE_CROSSCOMPILING OR CMAKE_CONFIGURATION_TYPES))
92 # TODO: It would be nicer to do these checks before potentially downloading the tests.
93 # Cross-compiling toolchains require us to compile both front-end and
94 # back-end binaries to run gmxtest.pl.
96 "With cross-compiling or multi-configuration generators (e.g. Visual Studio), running regressiontests from build system is not supported. Please run gmxtest.pl directly.")
97 set(REGRESSIONTEST_PATH OFF CACHE BOOL
98 "With cross-compiling or multi-configuration generators, running regressiontests from build system is not supported." FORCE)
101 if(REGRESSIONTEST_PATH)
102 if(NOT EXISTS ${REGRESSIONTEST_PATH}/gmxtest.pl)
104 "REGRESSIONTEST_PATH invalid. The path needs to contain gmxtest.pl.")
107 # gmxtests target builds all binaries required for running gmxtest
108 add_custom_target(gmxtests DEPENDS gmx)
109 add_dependencies(run-ctest gmxtests)
110 add_dependencies(run-ctest-nophys gmxtests)
113 list(APPEND ARGS -double)
115 if(GMX_LIB_MPI AND NOT MPIEXEC) # find_program failed
117 "Please set MPIEXEC. Otherwise mpirun is assumed for running tests.")
119 if(DEFINED ENV{CI_JOB_ID} AND GMX_OPENMP)
120 set(GMX_REGRESSIONTEST_OMP_THREADS 2 CACHE STRING
121 "Number of OpenMP threads to use with the regression tests")
122 mark_as_advanced(GMX_REGRESSIONTEST_OMP_THREADS)
123 list(APPEND ARGS -ntomp ${GMX_REGRESSIONTEST_OMP_THREADS})
126 set(GMX_TEST_NUMBER_PROCS 8 CACHE STRING "Number of processors used for testing")
127 mark_as_advanced(GMX_TEST_NUMBER_PROCS)
128 list(APPEND ARGS -np ${GMX_TEST_NUMBER_PROCS})
130 list(APPEND ARGS -mpirun ${MPIEXEC})
132 #We should use MPIEXEC_NUMPROC_FLAG but gmxtest.pl doesn't let us pass it
134 if(GMX_BINARY_SUFFIX)
135 list(APPEND ARGS -suffix ${GMX_BINARY_SUFFIX})
137 #crosscompile is only used to disable checking whether binaries work
138 #given that we know they are there and that mdrun might not be executable
139 #(e.g. Cray) we enable it.
140 list(APPEND ARGS -crosscompile)
142 set(REGRESSIONTEST_EXTRA_ARGS "" CACHE STRING
143 "Extra arguments passed to gmxtest")
144 mark_as_advanced(REGRESSIONTEST_EXTRA_ARGS)
145 list(APPEND ARGS ${REGRESSIONTEST_EXTRA_ARGS})
147 if(DEFINED ENV{CI_JOB_ID} AND GMX_THREAD_MPI)
148 set(GMX_REGRESSIONTEST_THREAD_MPI_THREADS 2 CACHE STRING
149 "Number of thread MPI threads to use for testing")
150 mark_as_advanced(GMX_REGRESSIONTEST_THREAD_MPI_THREADS)
151 list(APPEND ARGS -nt ${GMX_REGRESSIONTEST_THREAD_MPI_THREADS})
153 list(APPEND ARGS -noverbose -nosuffix)
155 if(GMX_NATIVE_WINDOWS)
156 set(PATH_SEPARATOR "\\;")
157 #replacing \ with / shouldn't be neccessary. But otherwise "..\bin\;c:\.."
158 #gets turned into "...\bin\\c:\.." don't know why and don't have a better
159 #workaround. This workaround doesn't hurt.
160 string(REPLACE "\\" "/" PATH "$ENV{PATH}")
161 #protect ; (don't treat as list)
162 string(REPLACE ";" "\\;" PATH "${PATH}")
164 set(PATH_SEPARATOR ":")
165 set(PATH "$ENV{PATH}")
168 foreach(FOLDER bin lib) #lib folders might be needed for
169 #e.g. DLLs. For GMX paths native ("\") is needed for GMXLIB detection
170 file(TO_NATIVE_PATH "${CMAKE_BINARY_DIR}/${FOLDER}" DIR)
171 set(PATH "${DIR}${PATH_SEPARATOR}${PATH}")
174 find_program(PERL_EXECUTABLE NAMES "perl")
175 mark_as_advanced(PERL_EXECUTABLE)
177 if (NOT PERL_EXECUTABLE)
178 message(FATAL_ERROR "Perl not found. Install perl, set PERL_EXECUTABLE to the perl location, or unset REGRESSIONTEST_PATH to disable testing.")
181 #currently not testing tools because they don't contain any useful tests
182 foreach(subtest complex freeenergy rotation essentialdynamics)
183 add_test(NAME regressiontests/${subtest}
184 #windows requires the command to be perl and not the script
185 COMMAND perl "${REGRESSIONTEST_PATH}/gmxtest.pl" ${subtest} ${ARGS})
186 set_tests_properties(regressiontests/${subtest} PROPERTIES
187 ENVIRONMENT "PATH=${PATH}")
190 gmx_add_missing_tests_notice("Regression tests have not been run. If you want to run them from the build system, get the correct version of the regression tests package and set REGRESSIONTEST_PATH in CMake to point to it, or set REGRESSIONTEST_DOWNLOAD=ON.")
195 # Physical validation tests are opt-in via -DGMX_PHYSICAL_VALIDATION=ON
197 if(GMX_PHYSICAL_VALIDATION)
198 include(FindPythonModule)
199 # physical validation suite is distributed with the source
200 set(PHYSVALTEST_SOURCE_PATH
201 "${CMAKE_CURRENT_SOURCE_DIR}/physicalvalidation")
202 # CACHE PATH "Source directory containing physical validation tests.")
203 if(NOT EXISTS ${PHYSVALTEST_SOURCE_PATH}/gmx_physicalvalidation.py)
205 "GMX_PHYSICAL_VALIDATION set, but physical validation script not found in ${PHYSVALTEST_SOURCE_PATH}.")
208 if(CMAKE_CROSSCOMPILING OR CMAKE_CONFIGURATION_TYPES)
209 # The following comment is copied from regression tests:
210 # Cross-compiling toolchains require us to compile both front-end and
211 # back-end binaries to run gmxtest.pl.
212 # TODO: Look into the details of this.
213 # For now, turn it off - our python-gmx interface is probably not that stable for special cases anyway
215 "With cross-compiling or multi-configuration generators (e.g. Visual Studio),\
216 running physical validation tests from build system is not supported.\
217 Please run physicalvalidation.py directly.")
218 set(GMX_PHYSICAL_VALIDATION OFF CACHE BOOL
219 "With cross-compiling or multi-configuration generators, running physical validation tests from build\
220 system is not supported." FORCE)
224 # Making sure gmx is built before running physical validation tests
226 add_dependencies(run-ctest-phys gmx)
227 add_dependencies(run-ctest gmx)
230 # Determine arguments passed to physicalvalidation.py
233 list(APPEND PARGS --wd ${CMAKE_CURRENT_BINARY_DIR}/physicalvalidation)
234 list(APPEND PARGS --bindir ${CMAKE_BINARY_DIR}/bin)
236 if(GMX_LIB_MPI AND NOT MPIEXEC) # find_program failed
238 "Please set MPIEXEC. Otherwise mpirun is assumed for running tests.")
241 # define number of processors in analogy to regression tests?
243 list(APPEND ARGS --mpicmd ${MPIEXEC})
245 list(APPEND ARGS --mpicmd mpirun)
250 "Physical validation using MPI not supported.")
253 if(GMX_BINARY_SUFFIX)
254 list(APPEND PARGS --suffix ${GMX_BINARY_SUFFIX})
258 # Give possibility to add args via cache
260 set(PHYSVALTEST_EXTRA_ARGS "" CACHE STRING
261 "Extra arguments passed to phystest")
262 mark_as_advanced(PHYSVALTEST_EXTRA_ARGS)
263 list(APPEND PARGS ${PHYSVALTEST_EXTRA_ARGS})
266 # The following lines are directly copied from regression tests.
267 # They seem to be applicable to physical validation tests as well.
269 if(GMX_NATIVE_WINDOWS)
270 set(PATH_SEPARATOR "\\;")
271 #replacing \ with / shouldn't be neccessary. But otherwise "..\bin\;c:\.."
272 #gets turned into "...\bin\\c:\.." don't know why and don't have a better
273 #workaround. This workaround doesn't hurt.
274 string(REPLACE "\\" "/" PATH "$ENV{PATH}")
275 #protect ; (don't treat as list)
276 string(REPLACE ";" "\\;" PATH "${PATH}")
278 set(PATH_SEPARATOR ":")
279 set(PATH "$ENV{PATH}")
282 foreach(FOLDER bin lib) #lib folders might be needed for
283 #e.g. DLLs. For GMX paths native ("\") is needed for GMXLIB detection
284 file(TO_NATIVE_PATH "${CMAKE_BINARY_DIR}/${FOLDER}" DIR)
285 set(PATH "${DIR}${PATH_SEPARATOR}${PATH}")
288 # End copied from regression tests.
291 if (NOT Python3_Interpreter_FOUND)
293 "Python not found. Physical validation requires python. \
294 Install python, set Python3_ROOT_DIR or PYTHON_EXECUTABLE to a valid location, \
295 or set GMX_PHYSICAL_VALIDATION=OFF to disable the physical validation tests.")
298 foreach(module numpy scipy pymbar) # add further modules if necessary
299 find_python_module(${module})
300 string(TOUPPER ${module} module_upper)
301 if(NOT PYTHONMODULE_${module_upper})
303 "Python module ${module} not found. Physical validation relies on ${module}. Make sure\
304 ${module} can be found by PYTHON_EXECUTABLE, or set GMX_PHYSICAL_VALIDATION=OFF to disable\
305 the physical validation tests.")
310 # Hook in our own tests
311 # Read them from json file to make every system a separate test
314 set(PHYSVALTEST_JSON "${PHYSVALTEST_SOURCE_PATH}/systems_d.json")
316 set(PHYSVALTEST_JSON "${PHYSVALTEST_SOURCE_PATH}/systems.json")
318 file(STRINGS "${PHYSVALTEST_JSON}" json)
319 string(REPLACE "\"" "" json ${json})
320 string(REPLACE "," "" json ${json})
321 string(REPLACE " " "" json ${json})
322 string(REPLACE ";" "<<>>" json ${json})
323 string(REPLACE "[" "" json ${json})
324 string(REPLACE "]" "" json ${json})
325 string(REPLACE "{" "" json ${json})
326 string(REPLACE "}" "" json ${json})
327 string(REPLACE "<<>>" ";" json ${json})
328 foreach(line ${json})
329 if("${line}" MATCHES "name:")
330 string(REPLACE "name:" "" testname ${line})
331 add_test(NAME physicalvalidationtests/${testname}
332 COMMAND ${PYTHON_EXECUTABLE} "${PHYSVALTEST_SOURCE_PATH}/gmx_physicalvalidation.py" "${PHYSVALTEST_JSON}" -s ${testname} -a ${PARGS})
333 set_tests_properties(physicalvalidationtests/${testname} PROPERTIES
334 ENVIRONMENT "PATH=${PATH}"
335 LABELS "PhysicalValidationTest")
340 # Create prepare and run targets while all variables are set
341 # Will be referenced in CheckTarget.cmake
343 # "check-phys-prepare" prepares the systems needed for physical validation for external running
344 add_custom_target(check-phys-prepare
345 COMMAND ${PYTHON_EXECUTABLE} "${PHYSVALTEST_SOURCE_PATH}/gmx_physicalvalidation.py" "${PHYSVALTEST_JSON}" -p ${PARGS}
346 COMMENT "Preparing systems for physical validation"
348 # "run-physval-sims" prepares and runs the systems needed for physical validation
349 add_custom_target(run-physval-sims
350 COMMAND ${PYTHON_EXECUTABLE} "${PHYSVALTEST_SOURCE_PATH}/gmx_physicalvalidation.py" "${PHYSVALTEST_JSON}" -r ${PARGS}
351 COMMENT "Preparing and running systems for physical validation"
356 # Create dummy prepare and run targets
357 # Will be referenced in CheckTarget.cmake
359 # "check-phys-prepare" prepares the systems needed for physical validation for external running
360 add_custom_target(check-phys-prepare
361 COMMAND ${CMAKE_COMMAND} -E echo "NOTE: You called the target `check-phys-prepare`, but ran cmake with\
362 `-DGMX_PHYSICAL_VALIDATION=OFF`. The physical validation tests are therefore unavailable,\
363 and this target is not doing anything."
364 COMMENT "No physical validation" VERBATIM)
365 # "run-physval-sims" prepares and runs the systems needed for physical validation
366 add_custom_target(run-physval-sims
367 COMMAND ${CMAKE_COMMAND} -E echo "NOTE: You called the target `run-physval-sims`, but ran cmake with\
368 `-DGMX_PHYSICAL_VALIDATION=OFF`. The physical validation tests are therefore unavailable,\
369 and this target is not doing anything."
370 COMMENT "No physical validation" VERBATIM)
373 gmx_create_missing_tests_notice_target()