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43 Commits

Author SHA1 Message Date
Graham Lopez b39780b717 higher-level guard 2018-03-27 15:15:41 -04:00
Graham Lopez 651c8c8725 fix for unsupported -march=native on summit 2018-03-27 15:15:41 -04:00
Graham Lopez 007bcaf411 use existing QMC_OMP to gate openmp in all compilers 2018-03-16 15:48:00 -04:00
Ye Luo 9fe1ec5243 Remove using environment variables in CMakeLists. 
QMCPACK specific ones are removed.
CC, CXX and library specific ones are managed by CMake.
 2017-09-09 19:47:56 -05:00
Paul Kent b72501828a Increase compiler versions 2017-09-01 15:54:20 -04:00
Ye Luo 0142b4aaf9 A big cleaning in CMake. 2017-08-17 00:10:04 -05:00
Ye Luo 3ad54a2db0 Rely on Cray compiler wrapper for cross-compiling. 2017-08-16 23:33:41 -05:00
Ye Luo 03d757a403 Retire all the SSE intrinsic einspline routines. 2017-08-16 23:33:41 -05:00
Ye Luo 6e5d459e02 Merge remote-tracking branch 'github/develop' into rebuild-master 2017-05-11 10:16:29 -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
jeongnim a6caf375bd CMakeLists.txt sets c++11 and BUILD_MINIAPPS=1 
Remove c++11 from Intel and GNU toolchains
 2017-02-02 00:01:18 -06:00
Jeongnim Kim 24db0d0446 Preparing AoS->SoA transition in the distance table. 
The plan is to make DistanceTableData support both AoS (current) and SoA type.
The transition will be rough, since many classes use it. Tackle those
used for the ES computations first. Model Hamiltonians are up to those
who use them. TraceManager is better to be turned off. That has to be
completely rewritten to take advantage of SoA but it will benefit
greatly from the change.

Added in ParticleSet
* setActive(int iat) : signal the iat-particle will be moving; compute
internal data to compute psi.evalGrad
* donePbyP() : signal that the pbyp sweep is done including the substeps
  This is not to update the full internal data until needed for
  energies.

DistanceTableData
* removed unused data members
* added containers used by SoA types
 2017-02-01 23:53:31 -06:00
Mark Berrill 27a6957837 Removing unnecessary compiler flag that causes some issues on P8 platforms 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7109 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-09-07 11:33:15 +00:00
Mark Berrill f147b0e68a Changing how compilers are identified in CMake. Adding configure options for clang. Fixing a couple of compile errors for clang. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6766 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-12 20:31:35 +00:00
Mark Berrill f1b437d77d Updating Intel CMake files, getting MKL working with Intel, updating README 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6678 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-05 19:37:18 +00:00
Mark Berrill 74a6a34cd1 Merging changes 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6626 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-03 22:41:31 +00:00
Mark Berrill 113a0bc373 Fixing typo in CMake files 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6623 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-02 22:05:52 +00:00
Mark Berrill 35812bf2dd Updating README for new CMake changes and minor CMake cleanup 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6622 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-02 20:08:42 +00:00
Jeongnim Kim 301fb6fab5 Die if GNU is older than 4.4. OpenMP is always enabled. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5874 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-30 17:34:20 +00:00
Jeremy McMinis 9cdb6728e7 sse4.2 gnu compiler flag 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5638 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-11-29 22:45:18 +00:00
Jeremy McMinis 4d31457f1b need msse4.1 for gnu to build now 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5627 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-11-25 15:47:08 +00:00
Jeongnim Kim 70de03c953 Remove ansi-alias from generic Intel options. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5558 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-17 15:27:28 +00:00
Jeongnim Kim bc89b00a23 Remove an offending ";". 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5557 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-17 13:12:18 +00:00
Jeongnim Kim 20e74039f3 Update gnu compiler options without a toolchain. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5555 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-17 13:01:59 +00:00
Jeongnim Kim 8dff6c1ecb Update generic gnu options. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5541 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-07-01 18:12:55 +00:00
Jeongnim Kim 86797422be Update cmake file to use internal einspline, unless HAVE_EINSPLINE_EXT=1. Update status message of lapack/blas. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5487 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-04-22 14:24:14 +00:00
Jeongnim Kim bc91c40d93 Always check openmp and enable it. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4004 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-08-06 02:05:19 +00:00
Ken Esler 37bf4e69db Remove FD check in BsplineFunctor. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3584 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-02-21 00:07:41 +00:00
Jeongnim Kim cad2a7deef Fixes on mac. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3390 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-12-01 15:55:18 +00:00
Jeongnim Kim fb518a0eb3 Add sse-flags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3305 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-10-27 17:02:38 +00:00
Jeongnim Kim 23e2a31ab4 Use CheckCCompilerFlag.cmake. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2876 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-07-19 18:42:31 +00:00
Jeongnim Kim d0a0daa2ef Add compiler checker to enable mmx/sse. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2720 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-06-03 15:08:18 +00:00
Jeongnim Kim f57f069f6b Move Intel8 to IntelCompilers. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2691 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2008-05-14 14:42:40 +00:00
Jeongnim Kim e74bfa747d Add openmp flag if possible. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2244 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2007-10-10 17:24:40 +00:00
qmc b67e764585 ready for major update; modified estimators 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@1090 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2006-06-08 15:03:10 +00:00
Jeongnim Kim 6606acf287 Add missing INLINE_ALL 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@842 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-12-13 02:14:19 +00:00
Jeongnim Kim 45a7f67e57 Some problem on turing with mpich-gm 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@818 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-24 22:40:30 +00:00
Jeongnim Kim 6b11855c70 Add QMC_BUILD_STATIC to build static executable with gnu compiler. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@793 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-17 03:37:22 +00:00
Jeongnim Kim 97a5d1096d remove profiler flag. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@761 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-04 18:50:51 +00:00
Jeongnim Kim 5791163839 *** empty log message *** 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@760 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-11-02 22:23:38 +00:00
Jeongnim Kim 4d83c39b8b Changes for Mac G5 cluster. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@210 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2005-02-23 17:42:04 +00:00
Jeongnim Kim 4100a22a20 Use environment variables XYZ_HOME first to locate the libraries. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@89 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-10-21 16:51:07 +00:00
Jeongnim Kim cb7d66f5af Initial revision 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2004-08-24 19:21:10 +00:00