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117 Commits

Author SHA1 Message Date
Ye Luo 1668b7f113 fixed CMake/IntelCompilers.cmake for setting proper macros based on CPU flags. 
fixed a printf syntax and argument mismatch.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6592 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-10-04 22:37:56 +00:00
Ying Wai Li 3809896de8 A few fixes for the CMake cleanup branch merging 
* added a few compiler-sepcific files that CMakeLists.txt needs
* added fixes specific to Cray machines


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6585 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-09-25 19:51:10 +00:00
Mark Berrill 622a8929f4 Merging CMake_cleanup branch into trunk 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6583 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-09-25 18:06:38 +00:00
Ye Luo cafbf21725 allows to change the linker, mainly for profiling tools like hpctoolkit. 
updates BGQToolChain file.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6420 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-01-15 04:10:05 +00:00
Jaron Krogel fbe779bcce Compile fix for revs. 6402 and 6399 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6403 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-11-19 18:28:35 +00:00
Mark Berrill 8125d07f31 Adding ctest capabilities 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6402 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-11-13 21:21:32 +00:00
Paul Kent 980505e87b Bugfix for exported subversion number 
Updated CMakeLists for safer handling of svn absence
Updated release script to edit version numbers in CMakeLists


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6332 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-07-29 21:14:33 +00:00
Paul Kent 9b25e987a9 Script to build release tarball via svn export 
Modified svn detection in CMakeLists to not fail on exported files by check for .svn


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6324 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-07-05 21:02:46 +00:00
Cynthia Gu 8089810297 file resiliency tool for adios 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6315 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-06-11 16:53:45 +00:00
Cynthia Gu e9ea60d0d9 Redesign adios file layout 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6195 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-02-05 20:52:34 +00:00
Cynthia Gu 23dc283aa0 add adios compiling marco 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6174 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2014-01-21 16:39:29 +00:00
Jeongnim Kim f0d9fdcd2f Create bin/qmcpack.settings to record the build settings, e.g., compiler flags, system info etc. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6128 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-17 20:00:01 +00:00
Jeongnim Kim f7c337d648 Make real structure factor, disable timer etc as the default options. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6093 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-12-02 18:09:25 +00:00
Jeongnim Kim 013b691498 Remove checking external einspline library. Always use the internal one and edit the top CMakeLists.txt if a special version is needed. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6083 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-11-26 21:48:53 +00:00
Cynthia Gu 8508f10021 Fix the cmake file. Add HAVE_ADIOS flag for titan. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6007 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-21 13:54:34 +00:00
Jeongnim Kim 91e3e18f88 Cynthia Gu 
zg1@ornl.gov

Add trace and checkpoint IO with ADIOS.
Add IO profiling and IO verify for ADIOS.
Add cmake files for sith and titan.
Tested w/ and w/o ADIOS on Sith adn Titan



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6005 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-10-18 20:27:59 +00:00
Jeongnim Kim d9f1b2515c Relax matching condition of eshdf and remove APPNAMESPACE from the compiler flags. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5859 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-20 16:19:29 +00:00
Jeongnim Kim ae1b86d33a Add QMC_PHI and toolchain file on beacon@nics. 
When QMC_PHI=1, only einspline is built including test_multi_single, a qmc code which uses only einspline functions.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5840 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-05-13 12:28:40 +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
Jeremy McMinis 174c99043f default is einspline included in qmcpack 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/OptBF@5466 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-03-28 19:56:10 +00:00
Jeremy McMinis 2f9b51a9c2 Merged changes from trunk to your_branch:svn merge -r 5441:5455 https://subversion.assembla.com/svn/qmcdev/trunk 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/OptBF@5458 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-03-24 21:10:38 +00:00
Jeongnim Kim 826128c087 Change einspline to use src/einspline 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5451 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-03-23 10:43:07 +00:00
Jeremy McMinis 99d0dabbd7 initial commit for diffs getting optimizable bf functions to work with einspline 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/OptBF@5443 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-03-22 01:14:56 +00:00
Jeongnim Kim 0bb06fa6bf Update cmake files to build einspline within QMCPACK and improve handling of CUDA. Updated options. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5429 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2012-02-17 17:37:16 +00:00
Jeongnim Kim e4013faafb Nerge cmake changes from google code and add abort with missing PP file. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5357 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2011-09-14 21:41:49 +00:00
Jeongnim Kim fed207160a Add build policy. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5352 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2011-08-30 16:01:08 +00:00
Jeongnim Kim a4ba2eebea Fix CUDA with intel compilers. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5301 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2011-07-21 13:35:43 +00:00
Miguel Morales 16f12c2f7d added quintic interpolation for NGOrbitals, completed pbyp backflow routines, enabled backflow with cusp correction method, enabled backflow with LCAO orbitals, initial implementation of backflow with multideterminants, implemented partial buffering of msd data in linear optm method, plus other minor bug fixes 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5253 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2011-06-03 01:02:51 +00:00
Jeongnim Kim 5aae542020 Add BUILD_SQD. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5207 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2011-04-29 16:41:23 +00:00
Miguel Morales 015a3ed1f7 restored original CMakeList.txt 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5104 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2011-01-28 02:31:54 +00:00
Miguel Morales 6363406263 several small changes in multidet implementation including: added ORMAS output to converter, fixed bug with 6tuple excitations, added CSF to the slow MSD class, etc Also added some funcitonality to cusp correction classes. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5103 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2011-01-28 02:30:52 +00:00
Miguel Morales 30ed4f42ce small bug fix to VMCLinearOptOMP, added option to disable the use of buffers in optm of CI coeffs 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5040 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-11-09 19:01:05 +00:00
Miguel Morales bfe4c1852f restore 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4960 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-08-25 21:17:16 +00:00
Miguel Morales e41b64cde2 fix bug in fast derivatives 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4958 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-08-25 21:15:47 +00:00
Miguel Morales 5302b02c0c restored wrongly committed files 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4938 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-08-09 18:14:51 +00:00
Miguel Morales d3cb768cf8 work on cusp correction and fix a bug in gamess converter 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4937 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-08-09 18:11:17 +00:00
Ken Esler 06c3ec6ca1 Merging GPU code from the branch into the mainline repository. Many files are affected. Please consider this an alpha commit, and check results from runs after updating. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4623 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-02-16 00:54:49 +00:00
Jeongnim Kim 585c4a51c7 io and mpi update. See qmcpack.cmscc.org. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4578 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-02-08 20:58:59 +00:00
Ken Esler 504e662103 Adding CMake files to enable/disable CUDA. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4563 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-02-05 18:45:53 +00:00
Jeongnim Kim e2130fc4c9 Update cmake to compile boost libraries 1.38.x higher. Get ready to use mpi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4512 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2010-01-04 17:14:34 +00:00
Jeongnim Kim b1d591c64b Update cmake files. May need to raise the minimum to 2.6.4. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4508 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-12-23 15:49:53 +00:00
Jeongnim Kim bee917898d Add mpi test to disable if the compilation fails. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4461 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-12-05 20:27:08 +00:00
Jeongnim Kim 64ac060e0f Replace QMC_BUILD_COMPLETE by QMC_BUILD_LEVEL. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4343 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-10-28 18:27:53 +00:00
Jeremy McMinis 64867260eb comment out boost build for BUILD_QMCTOOLS 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4221 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-09-23 19:52:38 +00:00
Jeongnim Kim ee37279bae Add return value and update cmake file to handle toochain better. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4107 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-08-12 21:23:52 +00:00
Jeongnim Kim 35af468f4c Change the minor version and see if googlecode repository can be updated. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4006 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-08-06 14:57:08 +00:00
Jeongnim Kim 0aff1ba94e Hello. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3975 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-07-22 21:41:30 +00:00
Jeongnim Kim 5ae29e704d Add tau stuff and built-in library libtau.a. Not fully tested yet with openmp+mpi. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3780 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-04-20 22:19:07 +00:00
Jeongnim Kim 2635c2610e Bring back gnu/icpc check for mpicxx. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3614 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-02-28 22:26:38 +00:00
Jeongnim Kim 756a6b9733 Make complete build the default. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@3593 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2009-02-21 20:01:02 +00:00