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Initial pw.x -> pw2qmcpack.x -> QMCPACK tests. 

use examples/solids/dft-inputs to generate h5 and run the tests in tests/solids/LiH_solid_1x1x1_pp
cmake -D QE_BIN=your_qe_binaray_folder .. to activate these tests.
use ctest -R qe to run the tests.

Also includes:
clean up redundant CMake function definitions in examples/CMakeLists.txt tests/system/CMakeLists.txt, move to CMake/macros.cmake
add CMake/run_qe.cmake to run pw.x and pw2qmcpack.x
add utils/clean_and_link_h5.sh to associate QE run and QMCPACK run



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7076 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Ye Luo 2016-08-24 03:41:52 +00:00
parent 041b1bf9c5
commit 758846504b
18 changed files with 1548 additions and 143 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

82
CMake/macros.cmake
View File

@ -24,6 +24,29 @@ MACRO( ADD_QMC_EXE_DEP EXE )
ENDIF(MPI_LIBRARY)
ENDMACRO()
#############################################################
# Add tests to ctest
#############################################################
# Useful macros to compile and run an executable:
# ADD_QMC_PROVISIONAL_TEST( EXECFILE )
# Add a provisional test that will be compiled
# but not executed
# ADD_QMC_TEST( EXECFILE ARGS )
# Add a serial test passing the given args to the test
# ADD_QMC_TEST_PARALLEL( EXECFILE PROCS ARGS )
# Add a parallel test with the given number of
# processors and arguments
# ADD_QMC_TEST_1_2_4( EXECFILE args )
# Add a test that will run on 1, 2, and 4 processors
# ADD_QMC_WEEKLY_TEST( EXECFILE PROCS ARGS )
# Add a "WEEKLY" parallel test with the given number
# of processors and arguments
# ADD_QMC_TEST_THREAD_MPI( EXECFILE PROCS THREADS ARGS )
# Add a parallel test with the given number of threads
# per processes
# Useful macros to run an existing executable:
# RUN_QMC_APP( TESTNAME SRC_DIR PROCS THREADS ARGS )
#############################################################
# Add a provisional test
FUNCTION( ADD_QMC_PROVISIONAL_TEST EXEFILE )
@ -202,3 +225,62 @@ FUNCTION( RUN_QMC_APP TESTNAME SRC_DIR PROCS THREADS TEST_ADDED ${ARGN} )
ENDFUNCTION()
# This function was copied and modified from src/QMCApp/test/CMakeLists.txt
# Changes: add 'example' label, and add SERIES parameter
# Add a test run and associated scalar checks
# BASE_NAME - name of test (number of MPI processes, number of threads, and value to check (if applicable)
# will be appended to get the full test name)
# BASE_DIR - source location of test input files
# PREFIX - prefix for output files
# INPUT_FILE - XML input file to QMCPACK
# PROCS - number of MPI processes
# THREADS - number of OpenMP threads
# SCALAR_VALUES - list of output values to check with check_scalars.py
# The list entries alternate between the value name and the value (usually a string with the
# both the average and error).
# SERIES - series index to compute
# SHOULD_SUCCEED - whether the test is expected to pass or fail. Expected failing tests will not have
# the scalar tests added.
FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SCALAR_VALUES SERIES SHOULD_SUCCEED)
# Map from name of check to appropriate flag for check_scalars.py
LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "eeenergy" "samples" "potential" "ionion" "localecp" "nonlocalecp" "flux")
LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--ee" "--ts" "--lp" "--ii" "--lpp" "--nlpp" "--fl")
SET( TEST_ADDED FALSE )
SET( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" )
MESSAGE("Adding test ${FULL_NAME}")
RUN_QMC_APP(${FULL_NAME} ${BASE_DIR} ${PROCS} ${THREADS} TEST_ADDED ${INPUT_FILE})
#SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY LABELS "example")
IF ( TEST_ADDED AND NOT SHOULD_SUCCEED)
SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY WILL_FAIL TRUE)
#MESSAGE("Test ${FULL_NAME} should fail")
ENDIF()
IF ( TEST_ADDED AND SHOULD_SUCCEED)
FOREACH(SCALAR_CHECK IN LISTS SCALAR_CHECK_TYPE)
LIST(FIND ${SCALAR_VALUES} ${SCALAR_CHECK} IDX1)
IF (IDX1 GREATER -1)
LIST(FIND SCALAR_CHECK_TYPE ${SCALAR_CHECK} IDX)
LIST(GET CHECK_SCALAR_FLAG ${IDX} FLAG)
MATH( EXPR IDX2 "${IDX1} + 1")
LIST(GET ${SCALAR_VALUES} ${IDX2} VALUE)
SET( TEST_NAME "${FULL_NAME}-${SCALAR_CHECK}" )
#MESSAGE("Adding scalar check ${TEST_NAME}")
SET(CHECK_CMD ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 --series ${SERIES} -p ${PREFIX} -e 2 ${FLAG} ${VALUE})
#MESSAGE("check command = ${CHECK_CMD}")
ADD_TEST( NAME ${TEST_NAME}
COMMAND ${CHECK_CMD}
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME}"
)
SET_PROPERTY( TEST ${TEST_NAME} APPEND PROPERTY DEPENDS ${FULL_NAME} )
SET_PROPERTY( TEST ${TEST_NAME} APPEND PROPERTY LABELS "example" )
ENDIF()
ENDFOREACH(SCALAR_CHECK)
ENDIF()
ENDFUNCTION()

23
CMake/run_qe.cmake Normal file
View File

@ -0,0 +1,23 @@
# Runs unit tests
FUNCTION( ADD_QE_TEST TESTNAME PROCS TEST_BINARY NPOOL WORKDIR TEST_INPUT)
IF ( USE_MPI )
ADD_TEST( NAME ${TESTNAME} COMMAND ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} ${PROCS} ${TEST_BINARY} -npool ${NPOOL} -inp ${TEST_INPUT} )
ELSE()
ADD_TEST( NAME ${TESTNAME} COMMAND ${TEST_BINARY} -npool 1 ${TEST_INPUT} )
ENDIF()
SET_TESTS_PROPERTIES( ${TESTNAME} PROPERTIES ENVIRONMENT OMP_NUM_THREADS=1 WORKING_DIRECTORY ${WORKDIR} )
ENDFUNCTION()
FUNCTION( RUN_QE_TEST BASE_NAME SRC_DIR PROCS1 PROCS2 PROCS3 NPOOL1 NPOOL2 NPOOL3 TEST_INPUT_PREFIX)
SET( FULL_NAME ${BASE_NAME}-np-${PROCS1}-${PROCS2}-${PROCS3}-nk-${NPOOL1}-${NPOOL2}-${NPOOL3} )
SET( MY_WORKDIR ${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME} )
MESSAGE("Adding test ${FULL_NAME}")
COPY_DIRECTORY( "${SRC_DIR}" "${MY_WORKDIR}" )
ADD_QE_TEST(${FULL_NAME}-scf ${PROCS1} ${QE_BIN}/pw.x ${NPOOL1} ${MY_WORKDIR} ${TEST_INPUT_PREFIX}-scf.in )
ADD_QE_TEST(${FULL_NAME}-nscf ${PROCS2} ${QE_BIN}/pw.x ${NPOOL2} ${MY_WORKDIR} ${TEST_INPUT_PREFIX}-nscf.in )
ADD_QE_TEST(${FULL_NAME}-pw2x ${PROCS3} ${QE_BIN}/pw2qmcpack.x ${NPOOL3} ${MY_WORKDIR} ${TEST_INPUT_PREFIX}-pw2x.in )
ENDFUNCTION()
FUNCTION( SOFTLINK_H5 SOURCE TARGET_H5 PREFIX)
ADD_TEST( NAME LINK_${SOURCE}_TO_${TARGET_H5} COMMAND ${qmcpack_SOURCE_DIR}/utils/clean_and_link_h5.sh ${SOURCE}/out/${PREFIX}.pwscf.h5 ${SOURCE}-${TARGET_H5} )
ENDFUNCTION()

5
CMakeLists.txt
View File

@ -759,6 +759,11 @@ SUBDIRS(src)
SUBDIRS(tests/converter)
SUBDIRS(tests/system)
SUBDIRS(examples)
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)

1
config/BGQToolChain.cmake
View File

@ -26,6 +26,7 @@ SET(BUILD_SANDBOX 1)
SET(MPIEXEC "sh")
SET(MPIEXEC_NUMPROC_FLAG "${qmcpack_SOURCE_DIR}/utils/bgrunjobhelper.sh")
SET(QE_BIN /soft/applications/quantum_espresso/5.3.0-bgq-omp/bin)
SET(BOOST_ROOT /home/projects/qmcpack/boost_1_45_0)

60
examples/CMakeLists.txt
View File

@ -1,64 +1,4 @@
# Ensure that examples run
# This function was copied and modified from src/QMCApp/test/CMakeLists.txt
# Changes: add 'example' label, and add SERIES parameter
# Add a test run and associated scalar checks
# BASE_NAME - name of test (number of MPI processes, number of threads, and value to check (if applicable)
# will be appended to get the full test name)
# BASE_DIR - source location of test input files
# PREFIX - prefix for output files
# INPUT_FILE - XML input file to QMCPACK
# PROCS - number of MPI processes
# THREADS - number of OpenMP threads
# SCALAR_VALUES - list of output values to check with check_scalars.py
# The list entries alternate between the value name and the value (usually a string with the
# both the average and error).
# SERIES - series index to compute
# SHOULD_SUCCEED - whether the test is expected to pass or fail. Expected failing tests will not have
# the scalar tests added.
FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SCALAR_VALUES SERIES SHOULD_SUCCEED)
# Map from name of check to appropriate flag for check_scalars.py
LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "eeenergy" "samples" "potential" "localpotential" "flux")
LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--ee" "--ts" "--lp" "--lpp" "--fl")
SET( TEST_ADDED FALSE )
SET( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" )
MESSAGE("Adding test ${FULL_NAME}")
RUN_QMC_APP(${FULL_NAME} ${BASE_DIR} ${PROCS} ${THREADS} TEST_ADDED ${INPUT_FILE})
SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY LABELS "example")
IF ( TEST_ADDED AND NOT SHOULD_SUCCEED)
SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY WILL_FAIL TRUE)
#MESSAGE("Test ${FULL_NAME} should fail")
ENDIF()
IF ( TEST_ADDED AND SHOULD_SUCCEED)
FOREACH(SCALAR_CHECK IN LISTS SCALAR_CHECK_TYPE)
LIST(FIND ${SCALAR_VALUES} ${SCALAR_CHECK} IDX1)
IF (IDX1 GREATER -1)
LIST(FIND SCALAR_CHECK_TYPE ${SCALAR_CHECK} IDX)
LIST(GET CHECK_SCALAR_FLAG ${IDX} FLAG)
MATH( EXPR IDX2 "${IDX1} + 1")
LIST(GET ${SCALAR_VALUES} ${IDX2} VALUE)
SET( TEST_NAME "${FULL_NAME}-${SCALAR_CHECK}" )
#MESSAGE("Adding scalar check ${TEST_NAME}")
SET(CHECK_CMD ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 --series ${SERIES} -p ${PREFIX} -e 2 ${FLAG} ${VALUE})
#MESSAGE("check command = ${CHECK_CMD}")
ADD_TEST( NAME ${TEST_NAME}
COMMAND ${CHECK_CMD}
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME}"
)
SET_PROPERTY( TEST ${TEST_NAME} APPEND PROPERTY DEPENDS ${FULL_NAME} )
SET_PROPERTY( TEST ${TEST_NAME} APPEND PROPERTY LABELS "example" )
ENDIF()
ENDFOREACH(SCALAR_CHECK)
ENDIF()
ENDFUNCTION()
SUBDIRS(molecules/H2O)
SUBDIRS(molecules/He)

580
examples/solids/dft-inputs-no-collect/H.ncpp Normal file
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@ -0,0 +1,580 @@
'pz' --Opium generated potential--
'H',1.000000,0,0,0,.F.,0,.F.
1.000000 -9.210340 0.013000 1076 1
Pseudo l=0
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1.918070315841086e-01 1.941800750837202e-01 1.965789597397565e-01 1.990038314975639e-01
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0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
############################################################
# Opium Parameter File #
############################################################
#-----------------------------------------------------------
#Command line : opium H H.log all tc ke rpt ncpp fhi
#Opium version : 3.5
#Compile Host : saix17442
#Compile OS : Linux 2.6.18-194.8.1.el5 x86_64
#Compile Date : Mon Aug 23 12:33:09 MDT 2010
#-----------------------------------------------------------
#Execution Host : saix17442
#Execution Date : Mon Apr 9 15:51:48 2012
#-----------------------------------------------------------
############################################################
[Atom]
H
1
100 1.00 -
[Pseudo]
1 0.80
opt
[Optinfo]
12.00 5
[Configs]
3
100 0.75 -
100 0.50 -
100 0.35 -############################################################

618
examples/solids/dft-inputs-no-collect/Li.ncpp Normal file
View File

@ -0,0 +1,618 @@
'pz' --Opium generated potential--
'Li',3.000000,0,0,0,.F.,0,.F.
3.000000 -8.477932 0.013000 1104 1
Pseudo l=0
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0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00
############################################################
# Opium Parameter File #
############################################################
#-----------------------------------------------------------
#Command line : opium Li Li.log all tc ke rpt ncpp fhi
#Opium version : 3.5
#Compile Host : saix17442
#Compile OS : Linux 2.6.18-194.8.1.el5 x86_64
#Compile Date : Mon Aug 23 12:33:09 MDT 2010
#-----------------------------------------------------------
#Execution Host : saix17442
#Execution Date : Wed Jan 5 11:29:43 2011
#-----------------------------------------------------------
############################################################
[Atom]
Li
2
100 2.00 -
200 0.00 -
[Pseudo]
#2 1.6 1.8
2 0.6 0.6
opt
[KBdesign]
s
#[Relativity]
#srl
[Optinfo]
20.0 6
20.0 6
[XC]
lda
0.1
[Loginfo]
0
1.9 -5 5
[Configs]
3
#
100 2.00 -
200 0.00 -
#
100 2.00 -
200 1.00 -
#
100 2.00 -
200 0.50 -
############################################################

34
examples/solids/dft-inputs-no-collect/LiH-nscf.in Normal file
View File

@ -0,0 +1,34 @@
&control
calculation = 'nscf'
restart_mode='from_scratch',
tstress = .true.
prefix='LiH',
pseudo_dir = './',
outdir='out'
disk_io='low'
/
&system
ibrav=2, celldm(1) =7.100, nat= 2, ntyp= 2,
nspin=1,
degauss=0.001,
smearing='mp',
occupations='smearing',
ecutwfc = 450
ecutrho =1800
nosym=.true.
noinv=.true.
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Li 9.01 Li.ncpp
H 1.01 H.ncpp
ATOMIC_POSITIONS
Li 0.00 0.00 0.00
H 0.50 0.50 0.50
K_POINTS {crystal}
2
0.0 0.0 0.0 2.0
0.5 0.0 0.0 2.0

5
examples/solids/dft-inputs-no-collect/LiH-pw2x.in Normal file
View File

@ -0,0 +1,5 @@
&inputpp
outdir='out'
prefix='LiH'
write_psir=.false.
/

30
examples/solids/dft-inputs-no-collect/LiH-scf.in Normal file
View File

@ -0,0 +1,30 @@
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
prefix='LiH',
pseudo_dir = './',
outdir='out'
disk_io='low'
/
&system
ibrav=2, celldm(1) =7.100, nat= 2, ntyp= 2,
nspin=1,
degauss=0.001,
smearing='mp',
occupations='smearing',
ecutwfc = 450
ecutrho =1800
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Li 9.01 Li.ncpp
H 1.01 H.ncpp
ATOMIC_POSITIONS
Li 0.00 0.00 0.00
H 0.50 0.50 0.50
K_POINTS AUTOMATIC
8 8 8 1 1 1

5
examples/solids/dft-inputs/LiH-nscf.in
View File

@ -30,5 +30,6 @@ ATOMIC_POSITIONS
Li 0.00 0.00 0.00
H 0.50 0.50 0.50
K_POINTS {crystal}
1
0.0 0.0 0.0 2.0
2
0.0 0.0 0.0 2.0
0.5 0.0 0.0 2.0

2
examples/solids/dft-inputs/LiH-scf.in
View File

@ -28,4 +28,4 @@ ATOMIC_POSITIONS
Li 0.00 0.00 0.00
H 0.50 0.50 0.50
K_POINTS AUTOMATIC
17 17 17 1 1 1
8 8 8 1 1 1

142
tests/pw2qmcpack/CMakeLists.txt Normal file
View File

@ -0,0 +1,142 @@
#############################################################
# Add tests to ctest
#############################################################
message("Adding tests for pw.x, pw2qmcpack.x and QMCPACK workflow")
IF (NOT TEST_MAX_PROCS )
SET ( TEST_MAX_PROCS 16 )
message ("TEST_MAX_PROCS was unset. Set to 16")
ENDIF ()
set(QMCAPP_ERR "")
if((NOT ${TEST_MAX_PROCS}) OR (${TEST_MAX_PROCS} STREQUAL ""))
set(QMCAPP_ERR "${QMCAPP_ERR} TEST_MAX_PROCS not set: '${TEST_MAX_PROCS}'\n")
endif()
#
#
if(NOT ${QMCAPP_ERR} STREQUAL "")
message("${QMCAPP_ERR} skipping tests")
else()
INCLUDE( "${qmcpack_SOURCE_DIR}/CMake/run_qe.cmake" )
RUN_QE_TEST(qe-LiH-unpolarized ${CMAKE_SOURCE_DIR}/examples/solids/dft-inputs
16 16 1 16 1 1 LiH )
SOFTLINK_H5( qe-LiH-unpolarized-np-16-16-1-nk-16-1-1
short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16/LiH-gamma.pwscf.h5 LiH )
LIST(APPEND LIH_GAMMA_SCALARS "kinetic" "7.4145221704067854 0.024")
LIST(APPEND LIH_GAMMA_SCALARS "localecp" "-11.718808431876706 0.025")
LIST(APPEND LIH_GAMMA_SCALARS "samples" "1600000 0.0")
LIST(APPEND LIH_GAMMA_SCALARS "flux" "0.0 0.05")
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-np-16-16-1-nk-16-1-1-short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-gamma
hf_vmc_LiH-gamma.xml
1 16
LIH_GAMMA_SCALARS
0 # VMC
TRUE)
SOFTLINK_H5( qe-LiH-unpolarized-np-16-16-1-nk-16-1-1
short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16/LiH-x.pwscf.h5 LiH )
LIST(APPEND LIH_X_SCALARS "kinetic" "7.3772282047321536 0.024")
LIST(APPEND LIH_X_SCALARS "localecp" "-11.414410381100344 0.025")
LIST(APPEND LIH_X_SCALARS "samples" "1600000 0.0")
LIST(APPEND LIH_X_SCALARS "flux" "0.0 0.05")
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-np-16-16-1-nk-16-1-1-short-LiH_solid_1x1x1_pp-x-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-x
hf_vmc_LiH-x.xml
1 16
LIH_X_SCALARS
0 # VMC
TRUE)
RUN_QE_TEST(qe-LiH-unpolarized ${CMAKE_SOURCE_DIR}/examples/solids/dft-inputs
16 16 2 16 2 2 LiH )
SOFTLINK_H5( qe-LiH-unpolarized-np-16-16-2-nk-16-2-2
short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16/LiH-gamma.pwscf.h5 LiH )
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-np-16-16-2-nk-16-2-2-short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-gamma
hf_vmc_LiH-gamma.xml
1 16
LIH_GAMMA_SCALARS
0 # VMC
TRUE)
SOFTLINK_H5( qe-LiH-unpolarized-np-16-16-2-nk-16-2-2
short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16/LiH-x.pwscf.h5 LiH )
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-np-16-16-2-nk-16-2-2-short-LiH_solid_1x1x1_pp-x-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-x
hf_vmc_LiH-x.xml
1 16
LIH_X_SCALARS
0 # VMC
TRUE)
# test case for no wf_collect
RUN_QE_TEST(qe-LiH-unpolarized-no-collect ${CMAKE_SOURCE_DIR}/examples/solids/dft-inputs-no-collect
16 16 16 16 1 1 LiH )
SOFTLINK_H5( qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-1-1
short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16/LiH-gamma.pwscf.h5 LiH )
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-1-1-short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-gamma
hf_vmc_LiH-gamma.xml
1 16
LIH_GAMMA_SCALARS
0 # VMC
TRUE)
SOFTLINK_H5( qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-1-1
short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16/LiH-x.pwscf.h5 LiH )
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-1-1-short-LiH_solid_1x1x1_pp-x-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-x
hf_vmc_LiH-x.xml
1 16
LIH_X_SCALARS
0 # VMC
TRUE)
RUN_QE_TEST(qe-LiH-unpolarized-no-collect ${CMAKE_SOURCE_DIR}/examples/solids/dft-inputs-no-collect
16 16 16 16 2 2 LiH )
SOFTLINK_H5( qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-2-2
short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16/LiH-gamma.pwscf.h5 LiH )
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-2-2-short-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-gamma
hf_vmc_LiH-gamma.xml
1 16
LIH_GAMMA_SCALARS
0 # VMC
TRUE)
SOFTLINK_H5( qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-2-2
short-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16/LiH-x.pwscf.h5 LiH )
QMC_RUN_AND_CHECK(qe-LiH-unpolarized-no-collect-np-16-16-16-nk-16-2-2-short-LiH_solid_1x1x1_pp-x-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/solids/LiH_solid_1x1x1_pp"
hf_vmc_LiH-x
hf_vmc_LiH-x.xml
1 16
LIH_X_SCALARS
0 # VMC
TRUE)
endif()

2
tests/solids/LiH_solid_1x1x1_pp/hf_vmc_LiH-gamma.xml
View File

@ -6,7 +6,7 @@
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="LiH-gamma.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="1.0" source="i" precision="double">
<determinantset type="einspline" href="LiH-gamma.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="-1" meshfactor="1.0" source="i" precision="double" twist="0 0 0">
<slaterdeterminant>
<determinant id="updet" size="2" ref="updet">
<occupation mode="ground" spindataset="0">

2
tests/solids/LiH_solid_1x1x1_pp/hf_vmc_LiH-x.xml
View File

@ -6,7 +6,7 @@
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="einspline" href="LiH-x.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" meshfactor="1.0" source="i" precision="single">
<determinantset type="einspline" href="LiH-x.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="-1" meshfactor="1.0" source="i" precision="single" twist="0.5 0 0">
<slaterdeterminant>
<determinant id="updet" size="2" ref="updet">
<occupation mode="ground" spindataset="0">

94
tests/system/CMakeLists.txt
View File

@ -1,28 +1,8 @@
#############################################################
# Add tests to ctest
#############################################################
# Useful macros to compile and run an executable:
# ADD_QMC_PROVISIONAL_TEST( EXECFILE )
# Add a provisional test that will be compiled
# but not executed
# ADD_QMC_TEST( EXECFILE ARGS )
# Add a serial test passing the given args to the test
# ADD_QMC_TEST_PARALLEL( EXECFILE PROCS ARGS )
# Add a parallel test with the given number of
# processors and arguments
# ADD_QMC_TEST_1_2_4( EXECFILE args )
# Add a test that will run on 1, 2, and 4 processors
# ADD_QMC_WEEKLY_TEST( EXECFILE PROCS ARGS )
# Add a "WEEKLY" parallel test with the given number
# of processors and arguments
# ADD_QMC_TEST_THREAD_MPI( EXECFILE PROCS THREADS ARGS )
# Add a parallel test with the given number of threads
# per processes
# Useful macros to run an existing executable:
# RUN_QMC_APP( TESTNAME SRC_DIR PROCS THREADS ARGS )
#############################################################
message("Adding tests for QMCAPP")
message("Adding tests for QMCPACK")
IF (NOT TEST_MAX_PROCS )
SET ( TEST_MAX_PROCS 16 )
@ -69,61 +49,6 @@ else()
# COPY_DIRECTORY("${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae" "${CMAKE_CURRENT_BINARY_DIR}/short-LiH_dimer_ae")
# SET (USE_EXT_MPI_FOR_SERIAL_TESTS)
# Add a test run and associated scalar checks
# BASE_NAME - name of test (number of MPI processes, number of threads, and value to check (if applicable)
# will be appended to get the full test name)
# BASE_DIR - source location of test input files
# PREFIX - prefix for output files
# INPUT_FILE - XML input file to QMCPACK
# PROCS - number of MPI processes
# THREADS - number of OpenMP threads
# SCALAR_VALUES - list of output values to check with check_scalars.py
# The list entries alternate between the value name and the value (usually a string with the
# both the average and error).
# SHOULD_SUCCEED - whether the test is expected to pass or fail. Expected failing tests will not have
# the scalar tests added.
FUNCTION(QMC_RUN_AND_CHECK BASE_NAME BASE_DIR PREFIX INPUT_FILE PROCS THREADS SCALAR_VALUES SHOULD_SUCCEED)
# Map from name of check to appropriate flag for check_scalars.py
LIST(APPEND SCALAR_CHECK_TYPE "kinetic" "totenergy" "eeenergy" "samples" "potential" "ionion" "localecp" "nonlocalecp" "flux")
LIST(APPEND CHECK_SCALAR_FLAG "--ke" "--le" "--ee" "--ts" "--lp" "--ii" "--lpp" "--nlpp" "--fl")
SET( TEST_ADDED FALSE )
SET( FULL_NAME "${BASE_NAME}-${PROCS}-${THREADS}" )
MESSAGE("Adding test ${FULL_NAME}")
RUN_QMC_APP(${FULL_NAME} ${BASE_DIR} ${PROCS} ${THREADS} TEST_ADDED ${INPUT_FILE})
IF ( TEST_ADDED AND NOT SHOULD_SUCCEED)
SET_PROPERTY(TEST ${FULL_NAME} APPEND PROPERTY WILL_FAIL TRUE)
#MESSAGE("Test ${FULL_NAME} should fail")
ENDIF()
IF ( TEST_ADDED AND SHOULD_SUCCEED)
FOREACH(SCALAR_CHECK IN LISTS SCALAR_CHECK_TYPE)
LIST(FIND ${SCALAR_VALUES} ${SCALAR_CHECK} IDX1)
IF (IDX1 GREATER -1)
LIST(FIND SCALAR_CHECK_TYPE ${SCALAR_CHECK} IDX)
LIST(GET CHECK_SCALAR_FLAG ${IDX} FLAG)
MATH( EXPR IDX2 "${IDX1} + 1")
LIST(GET ${SCALAR_VALUES} ${IDX2} VALUE)
SET( TEST_NAME "${FULL_NAME}-${SCALAR_CHECK}" )
#MESSAGE("Adding scalar check ${TEST_NAME}")
SET(CHECK_CMD ${CMAKE_SOURCE_DIR}/utils/check_scalars.py --ns 3 -p ${PREFIX} -e 2 ${FLAG} ${VALUE})
#MESSAGE("check command = ${CHECK_CMD}")
ADD_TEST( NAME ${TEST_NAME}
COMMAND ${CHECK_CMD}
WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/${FULL_NAME}"
)
SET_PROPERTY( TEST ${TEST_NAME} APPEND PROPERTY DEPENDS ${FULL_NAME} )
ENDIF()
ENDFOREACH(SCALAR_CHECK)
ENDIF()
ENDFUNCTION()
IF(NOT QMC_CUDA)
IF (NOT QMC_COMPLEX)
@ -143,6 +68,7 @@ IF (NOT QMC_COMPLEX)
vmc_hf_noj.in.xml
16 1
LIH_SCALARS
0 # VMC
TRUE)
QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
@ -151,6 +77,7 @@ IF (NOT QMC_COMPLEX)
vmc_hf_noj.in.xml
4 4
LIH_SCALARS
0 # VMC
TRUE)
QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
@ -159,6 +86,7 @@ IF (NOT QMC_COMPLEX)
vmc_hf_noj.in.xml
1 16
LIH_SCALARS
0 # VMC
TRUE)
#
@ -177,6 +105,7 @@ IF (NOT QMC_COMPLEX)
vmc_hf_noj.in.xml
1 16
LIH_PP_SCALARS
0 # VMC
TRUE)
ELSE()
@ -201,6 +130,7 @@ ENDIF()
hf_vmc_LiH-gamma.xml
1 16
LIH_GAMMA_SCALARS
0 # VMC
TRUE)
@ -215,6 +145,7 @@ ENDIF()
hf_vmc_LiH-x.xml
1 16
LIH_X_SCALARS
0 # VMC
TRUE)
@ -237,6 +168,7 @@ ENDIF()
hf_vmc_LiH-arb.xml
1 16
LIH_ARB_SCALARS
0 # VMC
${LIH_ARB_SUCCEED})
#
@ -252,6 +184,7 @@ ENDIF()
qmc_short.in.xml
1 16
BCC_H_SCALARS
0 # VMC
TRUE)
@ -271,6 +204,7 @@ ENDIF()
qmc_short.in.xml
1 16
DIAMOND_SCALARS
0 # VMC
TRUE)
@ -290,6 +224,7 @@ ENDIF()
qmc_short.in.xml
1 16
DIAMOND2_SCALARS
0 # VMC
TRUE)
@ -303,6 +238,7 @@ ENDIF()
qmc_short.in.xml
1 16
HCP_BE_SCALARS
0 # VMC
TRUE)
@ -316,6 +252,7 @@ ENDIF()
qmc_short.in.xml
1 16
MONO_O_SCALARS
0 # VMC
TRUE)
@ -332,6 +269,7 @@ ENDIF()
qmc_long.in.xml
1 16
LONG_BCC_H_SCALARS
0 # VMC
TRUE)
@ -345,6 +283,7 @@ ENDIF()
qmc_long.in.xml
1 16
LONG_DIAMOND_SCALARS
0 # VMC
TRUE)
@ -358,6 +297,7 @@ ENDIF()
qmc_long.in.xml
1 16
LONG_DIAMOND2_SCALARS
0 # VMC
TRUE)
@ -371,6 +311,7 @@ ENDIF()
qmc_long.in.xml
1 16
LONG_HCP_BE_SCALARS
0 # VMC
TRUE)
@ -384,6 +325,7 @@ ENDIF()
qmc_long.in.xml
1 16
LONG_MONO_O_SCALARS
0 # VMC
TRUE)
endif()

4
utils/bgrunjobhelper.sh
View File

@ -2,6 +2,6 @@ echo "COBALT_PARTNAME " $COBALT_PARTNAME
echo "MPI tasks " $1
echo "Threads " $OMP_NUM_THREADS
echo "Binary " $2
echo "Input file " $3
echo "Input files " $3 $4 $5 $6 $7
runjob --np $1 -p 1 --block $COBALT_PARTNAME --envs OMP_NUM_THREADS=$OMP_NUM_THREADS : $2 $3
runjob --np $1 -p 1 --block $COBALT_PARTNAME --envs OMP_NUM_THREADS=$OMP_NUM_THREADS : $2 $3 $4 $5 $6 $7

2
utils/clean_and_link_h5.sh Executable file
View File

@ -0,0 +1,2 @@
rm -rf $2
ln -s ../$1 $2