mirror of https://github.com/QMCPACK/qmcpack.git
move to threaded Li2STO/HEG tests, update ctest doc
This commit is contained in:
Jaron Krogel
parent
c16d0d6be3
commit
719c806512
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@ -276,6 +276,7 @@ ENDFUNCTION()
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# Add a test run and associated scalar checks
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# ---required inputs---
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# BASE_NAME - name of test (number of MPI processes, number of threads, and value to check (if applicable)
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# will be appended to get the full test name)
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# BASE_DIR - source location of test input files
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@ -283,12 +284,16 @@ ENDFUNCTION()
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# INPUT_FILE - XML input file to QMCPACK
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# PROCS - number of MPI processes
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# THREADS - number of OpenMP threads
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# SHOULD_SUCCEED - whether the test is expected to pass or fail. Expected failing tests will not have
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# the scalar tests added.
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# ---optional inputs---
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# ---any number of SERIES/SCALAR_VALUES list pairs can be provided
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# ---input pairs beyond the first result in the series number being added to the test name
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# ---support for this functionality is provided through the ARGN catch-all input list
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# SERIES - series index to compute
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# SCALAR_VALUES - list of output values to check with check_scalars.py
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# The list entries alternate between the value name and the value (usually a string with the
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# both the average and error).
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# SERIES - series index to compute
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# SHOULD_SUCCEED - whether the test is expected to pass or fail. Expected failing tests will not have
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# the scalar tests added.
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FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SHOULD_SUCCEED)
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# Map from name of check to appropriate flag for check_scalars.py
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@ -76,7 +76,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_short_NI
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heg-short-NI.xml
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16 1
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1 16
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TRUE
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0 HEG14GSNI_SCALARS
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)
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@ -91,7 +91,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_short_NI_dmc
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heg-short-NI-dmc.xml
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16 1
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1 16
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TRUE
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1 HEG14GSNI_DMC_SCALARS # DMC
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)
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@ -106,7 +106,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_short_HF
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heg-short-HF.xml
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16 1
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1 16
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TRUE
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0 HEG14GSHF_SCALARS # VMC
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)
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@ -121,7 +121,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_short_SJ
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heg-short-SJ.xml
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16 1
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1 16
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TRUE
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0 HEG14GSSJ_SCALARS # VMC
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)
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@ -136,7 +136,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_short_SJ_new
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heg-short-SJ-new.xml
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16 1
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1 16
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TRUE
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0 HEG14GSSJ_NEW_SCALARS # VMC
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)
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@ -152,7 +152,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_short_SJB
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heg-short-SJB.xml
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16 1
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1 16
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TRUE
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0 HEG14GSSJB_SCALARS # VMC
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)
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@ -185,7 +185,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_short_SJ_dmc
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heg-short-SJ-dmc.xml
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16 1
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1 16
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TRUE
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2 HEG14GSSJ_DMC_SCALARS # DMC
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)
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@ -204,7 +204,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_long_NI
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heg-long-NI.xml
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16 1
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1 16
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TRUE
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0 HEG14GLNI_SCALARS # VMC
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)
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@ -219,7 +219,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_long_NI_dmc
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heg-long-NI-dmc.xml
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16 1
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1 16
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TRUE
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1 HEG14GLNI_DMC_SCALARS # DMC
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)
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@ -234,7 +234,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_long_HF
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heg-long-HF.xml
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16 1
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1 16
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TRUE
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0 HEG14GLHF_SCALARS # VMC
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)
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@ -249,7 +249,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_long_SJ
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heg-long-SJ.xml
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16 1
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1 16
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TRUE
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0 HEG14GLSJ_SCALARS # VMC
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)
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@ -264,7 +264,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_long_SJ_new
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heg-long-SJ-new.xml
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16 1
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1 16
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TRUE
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0 HEG14GLSJ_NEW_SCALARS # VMC
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)
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@ -313,7 +313,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/heg/heg_14_gamma"
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heg_long_SJ_dmc
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heg-long-SJ-dmc.xml
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16 1
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1 16
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TRUE
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2 HEG14GLSJ_DMC_SCALARS # DMC
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)
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@ -345,7 +345,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/molecules/Li2_STO_ae"
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Li2.STO.short
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Li2.STO.short.in.xml
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16 1
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1 16
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TRUE
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0 LI2STOSJS_VMC_SCALARS # VMC
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2 LI2STOSJS_DMC_SCALARS # DMC
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@ -371,7 +371,7 @@ IF (NOT QMC_COMPLEX)
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"${CMAKE_SOURCE_DIR}/tests/molecules/Li2_STO_ae"
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Li2.STO.long
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Li2.STO.long.in.xml
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16 1
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1 16
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TRUE
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0 LI2STOSJL_VMC_SCALARS # VMC
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2 LI2STOSJL_DMC_SCALARS # DMC
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