scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
5,985 Commits 5 Branches 23 Tags 570 MiB
Commit Graph

138 Commits

Author SHA1 Message Date
Raymond Clay d18be3b579 Unintentional change to CMakelists.txt. Revert to prior version 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6813 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-05 00:45:31 +00:00
Raymond Clay 195a97ac07 Enable use of nonlocal pseudopotentials WITHOUT buffer during optimization 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6812 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-05 00:37:51 +00:00
Ye Luo d6a1a527ec connect BGQ automated tests to CDash. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6809 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-04 18:50:36 +00:00
Mark Dewing de203ec943 Add convert4qmc tests for GAMESS output. 
Run this subset with 'ctest -R converter'.

Some of these tests (Be_sto3g and C_sto3g) produce the 'L' primitive, which
is not yet handled, and the conversion is expected to fail.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6788 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-18 18:43:14 +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 Dewing fcdcd1c951 Rearrange test scripts 
Tests work for non-MPI builds.

Increased the default per-test timeout because it was too small for the long tests.

Use a more compact description of the scalar checks.
Add logic so that if a QMC run is not added, subsequent scalar checks are also
not added.

Added an output variable to RUN_QMC_APP so calling code can determine
if the test was added or not (due to to number of MPI processes)


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6757 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-08 15:00:30 +00:00
Paul Kent b135e05cff Avoid unused variables 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6755 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-06 05:16:11 +00:00
Paul Kent f1690dc927 Fixed slurm support + print mpiexec /PI runners 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6731 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-01 20:57:00 +00:00
Paul Kent f7c6404171 Detect srun for slurm on Crays 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6730 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-01 20:46:18 +00:00
Ye Luo dc533b0cba fixed a typo. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6728 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-31 22:54:29 +00:00
Paul Kent 9272404d6a Workaround for partial MKL detection: Only use MKL with Intel compiler. Will have to specify libraries for GNU 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6680 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-05 22:58:25 +00:00
Mark Berrill 4db883f1ec Removing unnecssary line in CMake 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6679 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-05 20:57:37 +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 7cac7a99c3 Modifying CUDA flags so they pick up debug/optimized flags based on the build type 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6648 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-18 16:56:57 +00:00
Paul Kent e0341a0d1b Temporarily disabling use_fast_math due to multiple test breakages. Needs to be invstigated. Reported by Ye Luo 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6633 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-16 00:35:32 +00:00
Ye Luo 850b6be897 updated the toolchain for BGQ at ANL 
cleaned BGQ workaround in CMakeLists.txt


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6630 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-05 18:36:18 +00:00
Mark Berrill ad2d5ad933 Fixing bug configuring HDF5 with CMake 2.8.10 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6628 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-04 20:28:01 +00:00
Mark Berrill 7979d5af7e Fixing minor bug with the default CMAKE_BUILD_TYPE not actually being set 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6627 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-03 22:44:28 +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
Ye Luo 872e05f781 Correct README. Use environment variables BOOST_ROOT and HDF5_ROOT instead of _HOME. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6624 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-03 05:35:25 +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
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