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262 Commits

Author SHA1 Message Date
Paul Kent 0728f2944f Only require C interface to HDF5; prefer parallel version for MPI builds 2017-08-28 16:11:24 -04:00
Paul R. C. Kent 38050ba2aa Merge pull request #325 from ye-luo/remove_SSE 
Deprecate SSE and improve cross-compiling
 2017-08-18 11:44:04 -04:00
Mark Dewing ad11debd9b Merge pull request #320 from ye-luo/fix-restart-final 
Fix restart IO
 2017-08-17 10:11:49 -05:00
Ye Luo 61a78386d6 A bit cleaning in einspline. 2017-08-17 00:22:58 -05:00
Ye Luo 0142b4aaf9 A big cleaning in CMake. 2017-08-17 00:10:04 -05:00
Ye Luo 03d757a403 Retire all the SSE intrinsic einspline routines. 2017-08-16 23:33:41 -05:00
Paul R. C. Kent dcb5696293 Merge pull request #289 from ye-luo/rebuild-master 
Incorporate SoA changes
 2017-08-04 09:10:43 -04:00
Ye Luo b4ab1c8a08 A few more words in CMake printout. 2017-08-02 19:00:19 -05:00
Paul Kent f7f96ce18e Increase version number, update release notes 2017-08-01 13:51:59 -04:00
Ye Luo 9f3a847ba4 Clean up macros for PHDF5. 
HDF5_IS_PARALLEL is only used at CMake.
ENABLE_PHDF5 is used to switch between parallel and serial I/O.
Parallel independent I/O is no more available for the low performance.
 2017-08-01 12:01:17 -05:00
Ye Luo 597416dacb redefine hdf io. 
if(request_pio)
  if(LIBHDF5 is parallel)
    // mode PIO
    IS_PARALLEL=true
    NOIO=false
  else
    // mode MASTER
    IS_PARALLEL=false
    NOIO=false on rank==0 only
  endif
else
  // mode ALL
  IS_PARALLEL=false
  NOIO=false
endif

IS_MASTER=true on rank==0 only
 2017-08-01 11:31:44 -05:00
Ye Luo 9f6b1bc59c Merge branch 'develop' into rebuild-master 2017-07-11 22:43:26 -05:00
Ye Luo 38112115bd Change ENABLE_AA_SOA flag to ENABLE_SOA. 2017-07-11 20:10:51 -05:00
Mark Dewing 53c9ac64db Add message to the branch if MPI is not found. 2017-07-06 16:16:28 -05:00
Mark Dewing 71a47054c3 Fix build if MPI is not found 
Fixes issue #287 (Bug: Cmake configure does not complete without MPI due to test dependencies)

When MPI is not present, FindMPI sets the MPI_LIBRARY to the "not found" state,
causing a failure when using that library name.
The fix is to set MPI_LIBRARY to an empty string if MPI is not present.
 2017-07-06 13:08:39 -05:00
Ye Luo fd74fe77b8 Avoid adding regular tests when building miniapps. 2017-06-21 16:12:43 -05:00
Ye Luo 40935a8b73 Merge Release 3.1 into rebuild-master 
Conflicts:
	tests/system/CMakeLists.txt
 2017-06-21 15:26:32 -05:00
Paul Kent 654cc64d10 Increase version number, update release notes 2017-06-21 09:36:27 -04:00
Ye Luo 093bbf1d7f Merge remote-tracking branch 'github/develop' into rebuild-master 2017-06-05 14:32:29 -05:00
Paul R. C. Kent 63bb56bb3c Merge pull request #249 from ye-luo/restart-test 
Add a restart test
 2017-06-05 12:38:02 -04:00
Ye Luo 98c104e910 Integrate restart test. 2017-06-04 00:00:46 -05:00
Andreas Tillack 24775d1038 Updated build recipe for OLCF SummitDev to use new CUDA_ARCH variable and elimated additional compiler version output. 2017-06-01 16:09:02 -04:00
Ye Luo 509f5de062 Correct the cached variable description. 2017-06-01 12:47:35 -05:00
Ye Luo 5c68932740 Add CUDA_ARCH flag to switch in cmake. 
sm_20 was removed.
 2017-06-01 12:42:44 -05:00
Andreas Tillack 9a0fdc8403 Updated cmake compiler detection and settings to work with newer IBM XL compiler on ppc64le architecture as used on OLCF SummitDev. Additionally, updated the build recipe for OLCF SummitDev reflecting the current software stack and this change. 2017-05-31 16:01:54 -04:00
Ye Luo c83e728288 Merge remote-tracking branch 'github/develop' into rebuild-master 
Conflicts:
	src/QMCDrivers/DMC/DMCOMP.cpp
	src/QMCDrivers/VMC/VMCSingleOMP.cpp
 2017-05-26 23:37:09 -05:00
Paul Young 4b0d033edd added test not failing 2017-05-23 16:58:12 -05:00
Ye Luo 6e5d459e02 Merge remote-tracking branch 'github/develop' into rebuild-master 2017-05-11 10:16:29 -05:00
Paul Kent 160e05c117 Correct handling of QMC_MPI for ctest 2017-05-10 21:37:11 -04:00
Ye Luo 2ccb4d7431 Merge branch 'opt.soa' into rebuild-master 2017-05-05 17:23:25 -05:00
Ye Luo d7abc4a17e Merge remote-tracking branch 'github/develop' into rebuild-master 2017-05-05 17:22:48 -05:00
Mark Dewing 6cf57dd016 Support manual coverage runs 
Move the coverage flags from the ctest script to the compiler scripts.
Both GCC and Clang support the GCC-style output with the --coverage flag.

Use the ENABLE_GCOV flag to add the compiler coverage flag.

Add a script (run_coverage.sh) to create the gcov files (and HTML reports
if gcovr is present) after a build is done with coverage enabled.
 2017-05-05 16:35:41 -05:00
Ye Luo 013dd269e0 Clearer cmake error message. 2017-05-04 17:21:13 -05:00
Ye Luo 8edbd4ce4e Trap CUDA and static linking conflict. 2017-05-04 14:41:57 -04:00
Ye Luo 42610c0868 Allow to select dynamic vs static on Cray. 2017-05-04 14:05:56 -04:00
Ye Luo 81a3351a06 Set C++11 requirement for accessing SoA. 2017-05-01 21:20:22 -05:00
Ye Luo cb175fc838 Merge remote-tracking branch 'github/develop' into rebuild-master 
Conflicts:
	src/Numerics/Blasf.h
 2017-05-01 16:16:08 -05:00
mmorale3 ef807f3ce0 added template specializations to src/Messages/CommOperatorMPI.h 2017-04-18 12:18:26 -07:00
Ye Luo 3b3febf5be Merge branch 'rebuild-master' into LAPW 
Conflicts:
	src/QMCWaveFunctions/TrialWaveFunction.cpp
 2017-03-23 22:15:09 -05:00
Ye Luo edf7e1508b Merge branch 'github-develop' into rebuild-master 2017-03-23 22:08:34 -05:00
Paul R. C. Kent 579bd61eff Merge pull request #153 from markdewing/afqmc_sparse_fallback 
AFQMC - add sparse matrix multiply
 2017-03-17 17:48:14 -05:00
Mark Dewing 06c0c362bc AFQMC - warning instead of error if MKL not found 
Print a performance warning about using the simple sparse matrix routines.
 2017-03-17 08:54:11 -05:00
Paul R. C. Kent 5bb8752e19 Merge pull request #149 from markdewing/afqmc_clang_fixes 
AFQMC clang fixes
 2017-03-16 14:53:00 -05:00
Mark Dewing 155e49c6bc Add warning if MPI compiler wrapper not used 
Do a more precise check to see if the MPI compiler wrapper is being used with
an MPI-enabled build.  If not, print a warning message.
 2017-03-15 11:33:12 -05:00
ChangMo Yang 1f63858c42 Put into effect MPI_CXX_INCLUDE_PATH and MPI_CXX_LIBRARIES from CMake 2017-03-15 13:50:29 +09:00
Mark Dewing 18e767b6f5 AFQMC - fixes for Mac build 
Comment out the use of sys/sysinfo.h - it's used to print the
free memory before a sparse eigenvalue computation.  And this
eigenvalue computation appears to be unused elsewhere in the code.

The 'rt' library does not need to be linked on Mac.
 2017-03-14 11:38:06 -05:00
Mark Dewing 944bf070a2 AFQMC w/clang - fix build and some warnings. 
Fixes:
 - For some versions of the std C++ library (clang using -stdlib=libc++,
    which is default on Mac OS, bgclang++11 on BG/Q) the implementation of
    std::inplace_merge needs a default constructor for the iterator.
 - Use myconj instead of std::conj - need to return a real number if the base
    data type is real.
 - Link with librt for all cases (needed to link a SHM routine).

Also clean up some clang warnings.
 2017-03-14 10:20:24 -05:00
Ye Luo ef1992d45d Merge branch 'rebuild-master' into LAPW 2017-03-03 19:56:43 -06:00
Ye Luo a89d00351d Merge branch 'github-develop' into rebuild-master 2017-03-03 19:52:53 -06:00
Ye Luo 01c3e6ad11 Remove GSL. 2017-02-24 22:15:48 -06:00