QMCPACK · prckent · Jun 5, 2017 · Jun 1, 2017 · Jun 4, 2017 · Jun 4, 2017
diff --git a/CMake/macros.cmake b/CMake/macros.cmake
@@ -240,9 +240,7 @@ ENDMACRO()
 
 # Runs qmcpack
 #  Note that TEST_ADDED is an output variable
-FUNCTION( RUN_QMC_APP TESTNAME SRC_DIR PROCS THREADS TEST_ADDED ${ARGN} )
-    COPY_DIRECTORY_MAYBE_USING_SYMLINK( "${SRC_DIR}" "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}" )
-    #MESSAGE("RUN_QMC_APP2: TESTNAME = ${TESTNAME} SRC_DIR=${SRC_DIR} PROCS = ${PROCS} THREADS = ${THREADS}")
+FUNCTION( RUN_QMC_APP_NO_COPY TESTNAME WORKDIR PROCS THREADS TEST_ADDED ${ARGN} )
     MATH( EXPR TOT_PROCS "${PROCS} * ${THREADS}" )
     SET( QMC_APP "${qmcpack_BINARY_DIR}/bin/qmcpack" )
     SET( ${TEST_ADDED} FALSE PARENT_SCOPE )
@@ -252,20 +250,28 @@ FUNCTION( RUN_QMC_APP TESTNAME SRC_DIR PROCS THREADS TEST_ADDED ${ARGN} )
         ELSEIF ( USE_MPI )
             ADD_TEST( ${TESTNAME} ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} ${PROCS} ${QMC_APP} ${ARGN} )
             SET_TESTS_PROPERTIES( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION "${TEST_FAIL_REGULAR_EXPRESSION}" 
-                PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}" 
+                PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY ${WORKDIR}
                 ENVIRONMENT OMP_NUM_THREADS=${THREADS} )
             SET( ${TEST_ADDED} TRUE PARENT_SCOPE )
         ENDIF()
     ELSE()
         IF ( ( ${PROCS} STREQUAL "1" ) )
             ADD_TEST( ${TESTNAME} ${QMC_APP} ${ARGN} )
             SET_TESTS_PROPERTIES( ${TESTNAME} PROPERTIES FAIL_REGULAR_EXPRESSION "${TEST_FAIL_REGULAR_EXPRESSION}" 
-                PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}" 
+                PROCESSORS ${TOT_PROCS} WORKING_DIRECTORY ${WORKDIR}
                 ENVIRONMENT OMP_NUM_THREADS=${THREADS} )
             SET( ${TEST_ADDED} TRUE PARENT_SCOPE )
         ENDIF()
     ENDIF()
+ENDFUNCTION()
 
+# Runs qmcpack
+#  Note that TEST_ADDED is an output variable
+FUNCTION( RUN_QMC_APP TESTNAME SRC_DIR PROCS THREADS TEST_ADDED ${ARGN} )
+    COPY_DIRECTORY_MAYBE_USING_SYMLINK( "${SRC_DIR}" "${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME}" )
+    SET( TEST_ADDED_TEMP FALSE )
+    RUN_QMC_APP_NO_COPY( ${TESTNAME} ${CMAKE_CURRENT_BINARY_DIR}/${TESTNAME} ${PROCS} ${THREADS} TEST_ADDED_TEMP ${ARGN} )
+    SET( ${TEST_ADDED} ${TEST_ADDED_TEMP} PARENT_SCOPE )
 ENDFUNCTION()
 
 

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -883,17 +883,9 @@ ENDIF(QMC_ADIOS)
 
 SUBDIRS(src)
 
-SUBDIRS(tests/converter)
-SUBDIRS(tests/system)
-SUBDIRS(tests/estimator)
+SUBDIRS(tests)
 SUBDIRS(examples)
 
-SUBDIRS(tests/performance)
-
-IF(QE_BIN)
-  MESSAGE(STATUS "QE binary path ${QE_BIN}")
-  SUBDIRS(tests/pw2qmcpack)
-ENDIF()
 #ADD_CUSTOM_TARGET(print_settings ALL
 #      ${CMAKE_COMMAND} -E echo "Print build settings"
 #          VERBATIM)

diff --git a/examples/CMakeLists.txt b/examples/CMakeLists.txt
@@ -1,5 +1,7 @@
 # Ensure that examples run
 
+message("Adding example tests for QMCPACK")
+
 SUBDIRS(molecules/H2O)
 SUBDIRS(molecules/He)
 IF (BUILD_AFQMC AND NOT QMC_COMPLEX)

diff --git a/manual/installation.tex b/manual/installation.tex
@@ -955,6 +955,12 @@ \subsubsection{NiO performance tests}
 \end{center}
 \end{table}
 
+\subsection{Troubleshooting tests}
+ctest reports briefly pass or fail of tests in printout and also collects all the standard outputs to help investigating how tests fail.
+If the ctest execution is completed, look at \texttt{Testing/Temporary/LastTest.log}.
+If you manually stop the testing (ctrl+c), look at \texttt{Testing/Temporary/LastTest.log.tmp}.
+You can locate the failing tests by searching for the key word `Fail'.
+
 \section{Automated testing of QMCPACK}
 
 The QMCPACK developers run automatic tests of QMCPACK on several

diff --git a/src/io/tests/CMakeLists.txt b/src/io/tests/CMakeLists.txt
@@ -16,7 +16,7 @@ SET(UTEST_EXE test_${SRC_DIR})
 SET(UTEST_NAME unit_test_${SRC_DIR})
 
 # Directory where input file is copied to, and working directory for unit test
-SET(UTEST_DIR ${qmcpack_BINARY_DIR}/tests/io)
+SET(UTEST_DIR ${qmcpack_BINARY_DIR}/tests/io/tmp)
 
 ADD_EXECUTABLE(${UTEST_EXE} test_hdf_archive.cpp)
 TARGET_LINK_LIBRARIES(${UTEST_EXE} qmcutil ${QMC_UTIL_LIBS} ${MPI_LIBRARY} )

diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
@@ -0,0 +1,10 @@
+SUBDIRS(converter)
+SUBDIRS(system)
+SUBDIRS(estimator)
+SUBDIRS(io)
+SUBDIRS(performance)
+
+IF(QE_BIN)
+  MESSAGE(STATUS "QE binary path ${QE_BIN}")
+  SUBDIRS(pw2qmcpack)
+ENDIF()
diff --git a/tests/io/CMakeLists.txt b/tests/io/CMakeLists.txt
@@ -0,0 +1,52 @@
+#############################################################
+# Add I/O tests to ctest
+#############################################################
+
+message("Adding I/O tests for QMCPACK")
+
+function(RUN_RESTART_AND_CHECK base_name base_dir input_file procs threads check_script)
+
+  # "run restart and check" function does 3 things:
+  #  1. run qmcpack executable on $input_file.in.xml
+  #  1. run qmcpack executable on $input_file.restart.xml in the same folder
+  #  2. run $check_script located in the same folder
+
+  # build test name
+  set(full_name "${base_name}-${procs}-${threads}")
+  message("Adding test ${full_name}")
+
+  # add run (task 1)
+  set (test_added false)
+  RUN_QMC_APP(${full_name} ${base_dir} ${procs} ${threads} test_added ${input_file}.in.xml)
+  if ( test_added )
+
+    # add restart (task 2)
+    set(restart_name "${base_name}-${procs}-${threads}-restart")
+    #set (test_added false)
+    RUN_QMC_APP_NO_COPY( ${restart_name} ${CMAKE_CURRENT_BINARY_DIR}/${full_name} ${procs} ${threads} test_added ${input_file}.restart.xml )
+
+    # make restart depend on the initial run
+    set_property(TEST ${restart_name} APPEND PROPERTY DEPENDS ${full_name})
+
+    # set up command to run check, assume check_script is in the same folder as input
+    set(check_cmd ${CMAKE_CURRENT_BINARY_DIR}/${full_name}/${check_script})
+    #message(${check_cmd})
+
+    # add test (task 3)
+    set(test_name "${full_name}-check") # hard-code for single test
+    set(work_dir "${CMAKE_CURRENT_BINARY_DIR}/${full_name}")
+    #message(${work_dir})
+    add_test(NAME "${test_name}"
+      COMMAND "${check_cmd}"
+      WORKING_DIRECTORY "${work_dir}"
+    )
+
+    # make test depend on the restart run
+    set_property(TEST ${test_name} APPEND PROPERTY DEPENDS ${full_name})
+
+  endif()
+
+endfunction()
+
+RUN_RESTART_AND_CHECK( restart "${CMAKE_SOURCE_DIR}/tests/io/restart" qmc_short 8 2 check.sh)
+RUN_RESTART_AND_CHECK( restart "${CMAKE_SOURCE_DIR}/tests/io/restart" qmc_short 1 16 check.sh)
diff --git a/tests/io/restart/C.BFD.xml b/tests/io/restart/C.BFD.xml
@@ -0,0 +1 @@
+../../solids/diamondC_1x1x1_pp/C.BFD.xml
diff --git a/tests/io/restart/check.sh b/tests/io/restart/check.sh
@@ -0,0 +1,4 @@
+#!/bin/bash
+sed "s/#//" qmc_short.s001.scalar.dat | awk '{print $5,$6,$7,$8}' > s001
+sed "s/#//" qmc_short.s002.scalar.dat | awk '{print $5,$6,$7,$8}' > s002
+diff s001 s002
diff --git a/tests/io/restart/pwscf.pwscf.h5 b/tests/io/restart/pwscf.pwscf.h5
@@ -0,0 +1 @@
+../../solids/diamondC_1x1x1_pp/pwscf.pwscf.h5
diff --git a/tests/io/restart/qmc_short.in.xml b/tests/io/restart/qmc_short.in.xml
@@ -0,0 +1,100 @@
+<?xml version="1.0"?>
+<simulation>
+   <project id="qmc_short" series="0">
+      <application name="qmcapp" role="molecu" class="serial" version="1.0"/>
+   </project>
+   <random seed="49154"/>
+   <qmcsystem>
+      <simulationcell>
+         <parameter name="lattice" units="bohr">
+                  3.37316115        3.37316115        0.00000000
+                  0.00000000        3.37316115        3.37316115
+                  3.37316115        0.00000000        3.37316115
+         </parameter>
+         <parameter name="bconds">
+            p p p
+         </parameter>
+         <parameter name="LR_dim_cutoff"       >    15                 </parameter>
+      </simulationcell>
+      <particleset name="e" random="yes">
+         <group name="u" size="4" mass="1.0">
+            <parameter name="charge"              >    -1                    </parameter>
+            <parameter name="mass"                >    1.0                   </parameter>
+         </group>
+         <group name="d" size="4" mass="1.0">
+            <parameter name="charge"              >    -1                    </parameter>
+            <parameter name="mass"                >    1.0                   </parameter>
+         </group>
+      </particleset>
+      <particleset name="ion0">
+         <group name="C" size="2" mass="21894.7135906">
+            <parameter name="charge"              >    4                     </parameter>
+            <parameter name="valence"             >    4                     </parameter>
+            <parameter name="atomicnumber"        >    6                     </parameter>
+            <parameter name="mass"                >    21894.7135906            </parameter>
+            <attrib name="position" datatype="posArray" condition="0">
+                     0.00000000        0.00000000        0.00000000
+                     1.68658058        1.68658058        1.68658058
+            </attrib>
+         </group>
+      </particleset>
+      <wavefunction name="psi0" target="e">
+         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
+            <slaterdeterminant>
+               <determinant id="updet" size="4">
+                  <occupation mode="ground" spindataset="0"/>
+               </determinant>
+               <determinant id="downdet" size="4">
+                  <occupation mode="ground" spindataset="0"/>
+               </determinant>
+            </slaterdeterminant>
+         </determinantset>
+         <jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
+            <correlation elementType="C" size="8" cusp="0.0">
+               <coefficients id="eC" type="Array">                  
+-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 
+-0.04445345869 -0.02135082917
+               </coefficients>
+            </correlation>
+         </jastrow>
+         <jastrow type="Two-Body" name="J2" function="bspline" print="yes">
+            <correlation speciesA="u" speciesB="u" size="8">
+               <coefficients id="uu" type="Array">                  
+0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936 
+0.02915953995 0.0122402581
+               </coefficients>
+            </correlation>
+            <correlation speciesA="u" speciesB="d" size="8">
+               <coefficients id="ud" type="Array">                  
+0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174 
+0.04145899033 0.01690645936
+               </coefficients>
+            </correlation>
+         </jastrow>
+      </wavefunction>
+      <hamiltonian name="h0" type="generic" target="e">
+         <pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
+         <pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
+         <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
+            <pseudo elementType="C" href="C.BFD.xml"/>
+         </pairpot>
+         <estimator type="flux" name="Flux"/>
+      </hamiltonian>
+   </qmcsystem>
+   <qmc method="vmc" move="pbyp" checkpoint="0">
+      <parameter name="walkers"             >    16              </parameter>
+      <parameter name="blocks"              >    10              </parameter>
+      <parameter name="steps"               >    8.0             </parameter>
+      <parameter name="subSteps"            >    2               </parameter>
+      <parameter name="timestep"            >    0.3             </parameter>
+      <parameter name="warmupSteps"         >    100             </parameter>
+   </qmc>
+   <qmc method="vmc" move="pbyp" checkpoint="-1">
+      <parameter name="walkers"             >    16              </parameter>
+      <parameter name="blocks"              >    1               </parameter>
+      <parameter name="steps"               >    1               </parameter>
+      <parameter name="subSteps"            >    0               </parameter>
+      <parameter name="timestep"            >    0.0             </parameter>
+      <parameter name="warmupSteps"         >    0               </parameter>
+   </qmc>
+</simulation>
diff --git a/tests/io/restart/qmc_short.restart.xml b/tests/io/restart/qmc_short.restart.xml
@@ -0,0 +1,95 @@
+<?xml version="1.0"?>
+<simulation>
+   <project id="qmc_short" series="2">
+      <application name="qmcapp" role="molecu" class="serial" version="1.0"/>
+   </project>
+   <random seed="49154"/>
+   <qmcsystem>
+      <simulationcell>
+         <parameter name="lattice" units="bohr">
+                  3.37316115        3.37316115        0.00000000
+                  0.00000000        3.37316115        3.37316115
+                  3.37316115        0.00000000        3.37316115
+         </parameter>
+         <parameter name="bconds">
+            p p p
+         </parameter>
+         <parameter name="LR_dim_cutoff">    15                 </parameter>
+      </simulationcell>
+      <particleset name="e" random="yes">
+         <group name="u" size="4" mass="1.0">
+            <parameter name="charge">    -1                    </parameter>
+            <parameter name="mass">    1.0                   </parameter>
+         </group>
+         <group name="d" size="4" mass="1.0">
+            <parameter name="charge">    -1                    </parameter>
+            <parameter name="mass">    1.0                   </parameter>
+         </group>
+      </particleset>
+      <particleset name="ion0">
+         <group name="C" size="2" mass="21894.7135906">
+            <parameter name="charge">    4                     </parameter>
+            <parameter name="valence">    4                     </parameter>
+            <parameter name="atomicnumber">    6                     </parameter>
+            <parameter name="mass">    21894.7135906            </parameter>
+            <attrib name="position" datatype="posArray" condition="0">
+                     0.00000000        0.00000000        0.00000000
+                     1.68658058        1.68658058        1.68658058
+            </attrib>
+         </group>
+      </particleset>
+      <wavefunction name="psi0" target="e">
+         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
+            <slaterdeterminant>
+               <determinant id="updet" size="4">
+                  <occupation mode="ground" spindataset="0"/>
+               </determinant>
+               <determinant id="downdet" size="4">
+                  <occupation mode="ground" spindataset="0"/>
+               </determinant>
+            </slaterdeterminant>
+         </determinantset>
+         <jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
+            <correlation elementType="C" size="8" cusp="0.0">
+               <coefficients id="eC" type="Array">                  
+-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038 
+-0.04445345869 -0.02135082917
+               </coefficients>
+            </correlation>
+         </jastrow>
+         <jastrow type="Two-Body" name="J2" function="bspline" print="yes">
+            <correlation speciesA="u" speciesB="u" size="8">
+               <coefficients id="uu" type="Array">                  
+0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936 
+0.02915953995 0.0122402581
+               </coefficients>
+            </correlation>
+            <correlation speciesA="u" speciesB="d" size="8">
+               <coefficients id="ud" type="Array">                  
+0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174 
+0.04145899033 0.01690645936
+               </coefficients>
+            </correlation>
+         </jastrow>
+      </wavefunction>
+      <hamiltonian name="h0" type="generic" target="e">
+         <pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
+         <pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
+         <pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
+            <pseudo elementType="C" href="C.BFD.xml"/>
+         </pairpot>
+         <estimator type="flux" name="Flux"/>
+      </hamiltonian>
+   </qmcsystem>
+
+   <mcwalkerset fileroot="qmc_short.s000" node="-1" nprocs="4" version="3 0" collected="yes"/>
+
+   <qmc method="vmc" move="pbyp" checkpoint="-1">
+      <parameter name="walkers">        16              </parameter>
+      <parameter name="blocks">         1               </parameter>
+      <parameter name="steps">          1               </parameter>
+      <parameter name="subSteps">       0               </parameter>
+      <parameter name="timestep">       0.0             </parameter>
+      <parameter name="warmupSteps">    0               </parameter>
+   </qmc>
+</simulation>