Merge pull request #581 from votca/multi_imc_fix

cmake: add multicomp. test imc test

CHANGELOG.md

@@ -5,7 +5,7 @@ For more detailed information about the changes see the history of the
 * move CI to GitHub Actions (#563, #567, #569)
 * add max scaling parameter to pressure correction (#565)
 * fix test dependencies for parallel ctest (#573)
-* fix multicomponent imc (#579)
+* fix multicomponent imc (#579, #581)
 
 ## Version 1.6.1 (released 21.06.20)
 * add support for cma-3 (#158) 

src/tools/CMakeLists.txt

@@ -199,6 +199,28 @@ if(ENABLE_TESTING)
   set_tests_properties(integration_Compare_csg_imc_solve_reg_output_4 PROPERTIES DEPENDS integration_Run_csg_imc_solve_reg)
   set_tests_properties(integration_Compare_csg_imc_solve_reg_output_4 PROPERTIES LABELS "csg;tools;votca;integration")
 
+  set(RUNPATH ${CMAKE_CURRENT_BINARY_DIR}/Run_csg_stat_imc_multi)
+  set(REFPATH ${CMAKE_CURRENT_SOURCE_DIR}/references/LJ1-LJ2/smaller_system)
+  file(MAKE_DIRECTORY ${RUNPATH})
+  execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${REFPATH}/LJ1-LJ1.dist.tgt ${RUNPATH}/LJ1-LJ1.dist.tgt)
+  execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${REFPATH}/LJ1-LJ2.dist.tgt ${RUNPATH}/LJ1-LJ2.dist.tgt)
+  execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${REFPATH}/LJ2-LJ2.dist.tgt ${RUNPATH}/LJ2-LJ2.dist.tgt)
+  add_test(NAME integration_Run_csg_stat_imc_multi
+    COMMAND csg_stat --top ${REFPATH}/topol.xml --trj ${REFPATH}/traj.gro --do-imc
+                   --options ${REFPATH}/settings_imc.xml
+    WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Run_csg_stat_imc_multi PROPERTIES LABELS "csg;tools;votca;integration")
+  set_tests_properties(integration_Run_csg_stat_imc_multi PROPERTIES DEPENDS integration_Run_gmx_mdrun_multi)
+  add_test(NAME integration_Compare_csg_stat-imc_multi_output COMMAND $<TARGET_FILE:VOTCA::votca_compare> --etol ${REGRESSIONTEST_TOLERANCE} -f1 all.imc -f2 ${REFPATH}/all.imc WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output PROPERTIES DEPENDS integration_Run_csg_stat-imc)
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output PROPERTIES LABELS "csg;tools;votca;integration")
+  add_test(NAME integration_Compare_csg_stat-imc_multi_output_2 COMMAND $<TARGET_FILE:VOTCA::votca_compare> --etol ${REGRESSIONTEST_TOLERANCE} -f1 all.gmc -f2 ${REFPATH}/all.gmc WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_2 PROPERTIES DEPENDS integration_Run_csg_stat-imc)
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_2 PROPERTIES LABELS "csg;tools;votca;integration")
+  add_test(NAME integration_Compare_csg_stat-imc_multi_output_3 COMMAND ${CMAKE_COMMAND} -E compare_files all.idx ${REFPATH}/all.idx WORKING_DIRECTORY ${RUNPATH})
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_3 PROPERTIES DEPENDS integration_Run_csg_stat-imc)
+  set_tests_properties(integration_Compare_csg_stat-imc_multi_output_3 PROPERTIES LABELS "csg;tools;votca;integration")
+
   set(RUNPATH ${CMAKE_CURRENT_BINARY_DIR}/Run_csg_resample)
   set(REFPATH ${CMAKE_CURRENT_SOURCE_DIR}/references/csg_resample)
   file(MAKE_DIRECTORY ${RUNPATH})

src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ1.dist.tgt

@@ -0,0 +1,58 @@
+# Created on Sun 16 Aug 2020 03:08:18 PM MDT by junghans@pn1806404-fedora
+# called from resample_target.sh, version 1.6.1 gitid: bbbd535 (dirty)
+# settings file: '/home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/settings.xml'
+# working directory: /home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/step_001
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src/tools/references/LJ1-LJ2/smaller_system/LJ1-LJ2.dist.tgt

@@ -0,0 +1,61 @@
+# Created on Sun 16 Aug 2020 03:08:18 PM MDT by junghans@pn1806404-fedora
+# called from resample_target.sh, version 1.6.1 gitid: bbbd535 (dirty)
+# settings file: '/home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/settings.xml'
+# working directory: /home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/step_001
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src/tools/references/LJ1-LJ2/smaller_system/LJ2-LJ2.dist.tgt

@@ -0,0 +1,63 @@
+# Created on Sun 16 Aug 2020 03:08:18 PM MDT by junghans@pn1806404-fedora
+# called from resample_target.sh, version 1.6.1 gitid: bbbd535 (dirty)
+# settings file: '/home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/settings.xml'
+# working directory: /home/junghans/votca/build/csg-tutorials/LJ1-LJ2/imc/step_001
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