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207 Commits

Author SHA1 Message Date
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
Ye Luo d6a93ef293 Move BGQ XL toolchain to attic. 2017-08-17 00:51:43 -05:00
Ye Luo 0a8e92165c Use collective metadata I/O hdf5>=1.10.0. 2017-08-01 11:36:01 -05:00
Ye Luo 5c027b652c Suppress the warnings on BGClang. 2017-05-24 10:16:46 -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
Ye Luo 6668574d9c Merge pull request #187 from mmorale3/llnl_afqmc 
Currently AFQMC related unit tests are failing but not affect AFQMC calculation if MKL is used instead of fallback routines. An issue will be created to address issue and got fixed in later PR.
 2017-04-27 13:48:26 -05:00
Ye Luo 20717d4dd1 Export CC and CXX 2017-04-20 23:41:41 -05:00
Ye Luo fcf3f1bed4 Add GPU complex and AMDLIBM flag for Titan script. 2017-04-20 18:42:39 -04:00
mmorale3 ef807f3ce0 added template specializations to src/Messages/CommOperatorMPI.h 2017-04-18 12:18:26 -07:00
Ye Luo c1f1efbbed Merge branch 'github-develop' into rebuild-master-up-to-date-as-github 
Conflicts:
	CMakeLists.txt
	src/CMakeLists.txt
	src/QMCWaveFunctions/OrbitalBase.h
	src/QMCWaveFunctions/TrialWaveFunction.cpp
 2017-02-02 00:12:55 -06:00
Ye Luo 21c5c0e0df update BGQ_Clang++11_ToolChain. 2017-02-02 00:01:18 -06:00
Ye Luo 82f84cbf37 fix BGQ building issues. 2017-02-02 00:01:18 -06:00
Jaron Krogel 139c1184b0 update EOS build scripts to load newer gcc 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7399 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2017-01-06 22:20:48 +00:00
Mark Dewing 20cf900651 Remove Fedora-specific config file. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7380 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-24 06:39:20 +00:00
Mark Dewing 895916f10b Merge recent changes on trunk to AFQMC branch. 
The detection of C++ 11 should be integrated with the existing detection code
from the new optimizer.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7350 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-15 20:10:11 +00:00
Miguel Morales 4ae43232d8 added gnu toolchain for toss 1 intel machines in LLNL 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7340 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-10 00:04:51 +00:00
Ye Luo 1cda1b930b A missing change in the previous commit. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7332 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-08 22:06:13 +00:00
Ye Luo 3a26d06a84 minor corrections to the last commit. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7328 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-08 18:16:09 +00:00
Ye Luo 80c1fb0d09 align the new_optimizer branch with the trunk. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/new_optimizer@7324 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-12-08 15:27:46 +00:00
Ye Luo 1926fda8af minor changes to the ANL BGQ toolchains to avoid overwriting QMC_COMPLEX. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7300 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-30 18:16:55 +00:00
Miguel Morales 7822ea4091 add toolchain for GNU 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7297 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-29 23:36:04 +00:00
Miguel Morales 2f5a958186 added toolchain for quartz ar LLNL 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7296 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-29 23:28:23 +00:00
Alfredo Correa 8cdadf5069 added cmake for a modern Linux distro 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/afqmc@7292 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-29 19:50:47 +00:00
Ye Luo be68f12ca2 protect switch with dummy default. Ignore MPI type warning from clang. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7246 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-19 14:06:07 +00:00
Ye Luo cd0d9e45ac improved the toolchains and test script of ANL. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7243 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-19 03:22:18 +00:00
Ye Luo 415577f2d6 Add BGQ_Clang++11 toolchain. Fix the conflict with llvm libc++. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7206 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-11-05 16:58:09 +00:00
Ye Luo c505eae70e Suppress warnings on BGQ when using XL compiler. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7170 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-10-09 00:10:27 +00:00
Jaron Krogel fbe91700fd reinstate toolchain file that was deleted at some point 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7144 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-09-28 20:02:55 +00:00
Mark Dewing c17e7ffa0f Update minimum CMake version to 2.8.11 
Changes for the unit tests use TARGET_COMPILE_DEFINITIONS, which is only
available on CMake 2.8.11 and newer.

Discussion at issue #45.

Also specify the newer CMake version in the Titan build script.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7122 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-09-20 22:16:48 +00:00
Ye Luo 758846504b 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
 2016-08-24 03:41:52 +00:00
Paul Kent 2fdd8c768d fixes 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7048 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-08-03 17:10:11 +00:00
Paul Kent fd102f3f94 Update build directories and executable names to play better with shared directories 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7047 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-08-03 17:08:00 +00:00
Paul Kent b1458e9bd6 Include center name in build scripts 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7046 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-08-03 17:06:51 +00:00
Jaron Krogel b930ba0560 script to build qmcpack on EOS at OLCF 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7045 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-08-03 17:02:25 +00:00
Ye Luo b2a2e8ff3b update hdf5 library path for Mira/Cetus at ANL. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@7028 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-07-08 16:04:15 +00:00
Ye Luo 1e13bd2935 edit LLNL BGQ toolchain. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6924 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-05-18 14:58:37 +00:00
Ye Luo f2bc1bd212 Merge/reintegrate GPU_precision_validation back to trunk. 
Changed features are (see details in assembla tickets)
1, Using double precision for coulomb interation and single precision in all the rest by default on GPU. Safe up to ~1500 electrons.
2, Porting the advanced CPU spline builder to GPU, Periodic and Open BC working.
3, Spine performance tuning and memory decomposition between GPU and CPU.
4, Significant faster applying the phase in spline.
5, Determinant update performance tuning.
6, Enabling reconfiguration DMC on GPU as CPU.
7, Fix the bugs in GPU CostFunction used by WF optimization.
8, Fully recovers the double precision capability.
9, J1/J2 PBC peformance tuning and J2 open BC bug fixed
10, Check the maximal number of electrons-ion pairs in the pseudopotential core radius, avoid code crash.
11, Fix the estimator on GPU, only VMC works.
12, Allows more than needed k points for supertwists.

The branch will be closed in a couple of days.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6922 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-05-18 05:42:49 +00:00
Ye Luo 141df7bdd3 sync GPU_precision_validation branch with trunk r6920. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/GPU_precision_validation@6921 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-05-18 05:14:57 +00:00
Ye Luo b255dca1b5 Fix the library link order in CMake configuration. 
Issues are:
1) Wrong order of libaries. After in this fix, the order is qmcapp.cpp.o, qmcpack owned libraries, lapack/blas, FFT, XML2, HDF5, LIBZ, LIBM.
2) Performance issue on BGQ due to the inclusion of libmass after libm. This might also affect other platforms.
3) Duplicated occurance of libraries in the final linking line.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6919 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-05-18 01:52:12 +00:00
Jaron Krogel cd67a8eefe remove cmake3 from titan build script, gpu code now compiles successfully 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6843 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-21 16:37:00 +00:00
Ye Luo 0ba44b83fe update the path to libxml2 in BGQ toolchain. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6842 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-20 13:22:29 +00:00
Ye Luo 908f9f3515 merge all the up-to-date trunk changes to GPU_precision_validation branch. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/GPU_precision_validation@6811 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-05 00:23:40 +00:00
Paul Kent ec4dd7584b Rename QMCPACK executable qmcpack (was qmcapp). Updated CMake/CTest setup, manual, NEXUS, READMEs. Checked builds on oxygen (gcc, intel2016) before commit. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6751 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-05 20:32:26 +00:00
Ye Luo 3c4c1f4c33 merge all the up-to-date trunk changes to GPU_precision_validation. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/GPU_precision_validation@6727 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-31 22:46:28 +00:00
Jaron Krogel 97d783a5c6 Build script for Titan, including amd. Some issues still remain. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6718 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-28 21:17:31 +00:00
Ye Luo 2700834c28 merge all the up-to-date trunk changes to GPU_precision_validation. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/GPU_precision_validation@6662 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-24 20:39:24 +00:00
Jaron Krogel 03ae3ee020 toolchain files for Psi workstations and OIC5 cluster 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6659 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-22 17:33:58 +00:00
Paul Kent 46ea4299d1 Moving old toolchains to attic directory. Only leaving updated BG files. Bring back and update files as needed, but prefer to improve CMake scripts. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6645 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-17 19:35:55 +00:00
Ye Luo 8c54dd09bc add a helper script to run ctest on BGQ 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6644 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-17 05:41:27 +00:00
Ye Luo 2710694523 merge all the up-to-date trunk changes to GPU_precision_validation. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/branches/GPU_precision_validation@6642 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-16 20:47:24 +00:00