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6893 Commits

Author SHA1 Message Date
Paul Kent c991e4cc98 Remove flux estimator from short tests 2017-06-11 14:26:32 -04:00
Paul R. C. Kent c79a2aedfd Merge pull request #260 from markdewing/estimator_info 
Output more information for estimator failures
 2017-06-09 16:41:05 -04:00
Mark Dewing e2e3810a69 Output more information for estimator failures 2017-06-09 15:01:18 -05:00
Paul R. C. Kent 7b9a9753ca Merge pull request #256 from ye-luo/guard-too-large-rcut 
Print error when Rcut > WS radius in Jastrow.
 2017-06-08 09:58:44 -04:00
Ye Luo c663c07151 Print error when Rcut > WS radius in Jastrow. 2017-06-07 23:35:12 -05:00
Mark Dewing 19302f9ba3 Merge pull request #255 from prckent/mkl_manual 
Using Intel MKL with gcc in manual
 2017-06-07 15:09:59 -05:00
Paul R. C. Kent 259d67fe3f Merge pull request #254 from markdewing/ecp_read2 
Initialize is_open value in ReadFileBuffer.
 2017-06-07 15:55:51 -04:00
Mark Dewing 5ae4be2d05 Allow reuse of ReadFileBuffer. 
If a file has been opened using ReadFileBuffer, close it and clear the buffer
before opening the new file.
Add a unit test for the re-open case.
Make get_file_length const, as it does not modify the class.
 2017-06-07 13:04:32 -05:00
Paul Kent 007554f217 Using Intel MKL with gcc in manual 2017-06-07 13:35:40 -04:00
Mark Dewing d8e30aaf3f Initialize is_open value in ReadFileBuffer. 
Address comments in issue #253.
 - initialize the value of is_open to false by default
 - Update the filename in the APP_ABORT messages
 - change get_file_length to be a member function.
 2017-06-07 11:55:12 -05:00
Paul R. C. Kent d6174e5c92 Merge pull request #252 from ye-luo/restart-test 
Fix the dependency of checking tests in restart.
 2017-06-06 10:01:00 -04:00
Ye Luo 7700a96a40 Fix the restart test on GPU. 
GPU doesn't like a fake run as scratch space needs to be ready before an evaluation of hamiltonian.
 2017-06-05 23:00:17 -05:00
Ye Luo ec69258328 Fix the dependency of checking tests in restart. 2017-06-05 21:29:32 -05:00
Paul R. C. Kent 8176a042d7 Merge pull request #251 from markdewing/ecp_read 
Refactor ECPComponentBuilder::parse and add tests
 2017-06-05 17:48:07 -04:00
Mark Dewing 4b76afad97 NULL-terminate buffer when reading PP file. 2017-06-05 16:02:41 -05:00
Mark Dewing 66be924290 Merge pull request #250 from ye-luo/branch-cutoff 
Change flag name to branching_cutoff_scheme.
 2017-06-05 14:27:05 -05:00
Mark Dewing f74f9531ac Refactor ECPComponentBuilder::parse and add tests 
To make it easier to test, split off the functionality of ECPComponentBuilder::parse related
to reading the PP file into a separate function.
Create a general class (ReadFileBuffer) that reads a file on node 0 and broadcasts the
contents to all other MPI nodes.
 2017-06-05 14:17:55 -05:00
Ye Luo b8b558ea83 Change flag name to branching_cutoff_scheme. 2017-06-05 12:55:30 -05:00
Paul R. C. Kent f374e18070 Merge pull request #242 from ye-luo/branch-cutoff 
Modify DMC branch cutoff and population control
 2017-06-05 12:45:18 -04:00
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 b5f5894918 Add eq ref to branch cutoff schemes. 2017-06-04 22:08:12 -05:00
Paul R. C. Kent f7e08da46c Merge pull request #244 from QMCPACK/longer-dmc-test 
Make short-bccH_1x1x1_ae-dmc_sdj-1-16 test longer
 2017-06-04 12:53:18 -04:00
Ye Luo f606af443d Add Troubleshooting tests in the manual. 2017-06-04 00:20:38 -05:00
Ye Luo 98c104e910 Integrate restart test. 2017-06-04 00:00:46 -05:00
Ye Luo f18dfb6c33 Update the bccH_1x1x1_ae reference values. 
All use 0.01 time step. ref/short/long are all updated.
 2017-06-02 16:56:01 -05:00
Ye Luo def317872e Add a switch to select branching cutoff scheme. 
BranchingCutoffScheme = classic(default), UMR, ZSGMA, YL
 2017-06-02 13:46:52 -05:00
Ye Luo 20e7829219 make short bccH_1x1x1_ae dmc test 4x long. 
Reference error bar adjusted.
 2017-06-02 10:38:48 -05:00
Ye Luo 5f23f975ba Update size-consistent branch cutoff scheme. 
The scheme is cutoff=sqrt(variance)*min(targetSigma, sqrt(1.0/tau))
 2017-06-02 09:22:55 -05:00
Paul R. C. Kent 91cf18aecf Merge pull request #247 from jtkrogel/dev 
nexus: forbid bundling sims that depend on each other
 2017-06-02 08:19:56 -04:00
Ye Luo 2c1d06aa4e Use tstep=0.01 in short bccH_1x1x1_ae dmc tests. 
Samples in short tests were not decorrelated with tstep 0.001.
The reference value was not updated as the time step bias is very small.
 2017-06-01 21:08:29 -05:00
Ye Luo 4c1545458b Adjust branch cutoff definition. 
1) Fix an inconsistency in branch cutoff in resetRun.
2) Adjust cutoff definition back to min(targetSigma*sigma,2.5/tau)
The old code used sqrt(sigma) assuming sigma is variance but the defintion was switching back and forth between standard deviation(sigma) and variance.
 2017-06-01 19:18:25 -05:00
Mark Dewing 063e6f2958 Merge pull request #243 from markdewing/python_module_present 
Add check for python modules for estimator tests.
 2017-06-01 16:55:59 -05:00
Mark Dewing 1dc5a99cc6 Merge pull request #240 from atillack/SUMMIT_BUILD 
Updates for smoother compilation on ppc64le (SummitDev) architecture.
 2017-06-01 16:13:07 -05:00
Jaron Krogel 828a88fae1 nexus: forbid bundling sims that depend on each other 2017-06-01 16:30:34 -04:00
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
Mark Dewing bc13815d17 Merge pull request #246 from jtkrogel/dev 
nexus: fix for net_spin="low" in generate_physical_system
 2017-06-01 13:06:50 -05:00
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
Jaron Krogel 5da1c1be6f nexus: fix for net_spin="low" in generate_physical_system 2017-06-01 13:27:34 -04:00
Ye Luo 37394cf145 Make short-bccH_1x1x1_ae-dmc_sdj-1-16 test longer 
See issue #241
 2017-06-01 09:32:13 -05:00
Mark Dewing e2cab5e3a7 Add check for python modules for estimator tests. 
Check a list of python modules to ensure they are installed before adding the estimator tests.
The test for module installation is based on whether the module successully imports or not.
If needed, additional tests of module functionality could be added.
 2017-06-01 08:36:34 -05:00
Ye Luo f0c15e4f74 Prepare the restart test case. 2017-05-31 21:54:49 -05:00
Ye Luo e4a286d872 Merge branch 'develop' into branch-cutoff-try 2017-05-31 16:16:44 -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
Paul R. C. Kent 8a8671e1d5 Merge pull request #238 from jptowns/manual_updates_cmake_flags 
Manual updates cmake flags
 2017-05-31 15:53:52 -04:00
Paul R. C. Kent 1793b58ff0 Merge pull request #239 from grahamlopez/rhea_jenkins 
Jenkins on Rhea
 2017-05-31 14:49:53 -04:00
Graham Lopez d33135780a adding testing scripts for Jenkins testing on Rhea 2017-05-31 14:28:23 -04:00
Joshua Townsend 233b744cfa Added CMake optional flags MPIEXEC and MPIEXEC_NUMPROCS_FLAG to the manual. 
Additions can be found under installation.
 2017-05-31 11:45:55 -06:00
Joshua Townsend ab153bbc2c Added CMake optional arguments MPIEXEC and MPIEXEC_NUMPROCS_FLAG to the installation section of the manual. 2017-05-31 11:44:27 -06:00
Mark Dewing 558ddf9b63 Merge pull request #237 from Paul-St-Young/develop 
do not reset 'feedback' parameter
 2017-05-30 22:39:11 -05:00