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6905 Commits

Author SHA1 Message Date
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
Paul Young 10f71ccf3a guard 'feedback' reset: only reset if 0.0 2017-05-30 19:12:43 -05:00
Paul Young f6c6890b93 do not reset 'feedback' parameter 
The DMC population feedback parameter should be controlled by the input
as stated by the manual. It is currently forced to be 1.0.
 2017-05-30 17:57:13 -05:00
Paul R. C. Kent 0fead1219b Merge pull request #234 from QMCPACK/revert-233-nonlocal_output 
Revert "Add output to DMC CPU driver.  Indicates status of t-moves"
 2017-05-26 23:14:57 -04:00
Ye Luo 15ae787b22 Revert "Add output to DMC CPU driver. Indicates status of t-moves" 2017-05-26 22:11:39 -05:00
Paul R. C. Kent d1298c06f2 Merge pull request #233 from rcclay/nonlocal_output 
Add output to DMC CPU driver.  Indicates status of t-moves
 2017-05-26 23:11:28 -04:00
Paul Kent cadcd3a917 Use similar language to DMCOMP.cpp so that 'grep T-Moves qmc.out' will work 2017-05-26 23:09:43 -04:00
Raymond Clay 40f486d3f3 Add output to DMC CPU driver. Indicates status of t-moves 2017-05-26 18:12:56 -06:00
Paul R. C. Kent 6e246ac5e6 Merge pull request #231 from ye-luo/fix-MP-allp 
Fix allp move with MP. No need for recomputePsi.
 2017-05-26 16:41:29 -04:00
Paul R. C. Kent 98297c304d Merge pull request #230 from jtkrogel/dev 
fix for parallel pw2qmcpack workflow, other small updates
 2017-05-26 08:46:14 -04:00
Ye Luo 97df0d63a7 Fix allp move with MP. No need for recomputePsi. 2017-05-25 23:50:49 -05:00
Jaron Krogel 6d574eff85 add bundled job fix 2017-05-25 16:03:06 -04:00
Jaron Krogel 4c31e176ff fix for parallel pw2qmcpack workflow, small updates to pwscf and qmcpack inputs, add basic ability to serialize objects 2017-05-25 14:32:29 -04:00
Paul R. C. Kent 0098a7097e Merge pull request #227 from Paul-St-Young/vmc_all 
fixed update-all driver (ae)
 2017-05-25 13:23:43 -04:00
Paul Young 2ad0b1df5f added test for VMCUpdateAll 
no drift is used
 2017-05-24 19:53:07 -05:00
Paul R. C. Kent 2e7fa0ba64 Merge pull request #225 from Paul-St-Young/estimator 
Added 2 estimator tests
 2017-05-24 19:41:28 -04:00
Paul Kent ba999349f9 Merge estimator implementation text with main manual 2017-05-24 19:34:32 -04:00
Paul Young cab655f368 more descriptive message if tests fail 2017-05-24 14:32:11 -05:00
Paul Young 9fbc7e87d1 fixed typo for BCC_H_RMC_SCALARS 2017-05-24 14:01:57 -05:00
Paul Young d121b4ff15 only run update-all driver for CPU 
also added comments
 2017-05-24 11:39:25 -05:00
Paul Young dc06dbd3d6 fixed update-all driver (ae) 
corrected handling of species with different mass in update-all driver
added tests for update-all driver on bcc hydrogen
added more observables to bcc test
 2017-05-24 10:44:57 -05:00
Paul Young b86907797c use 16 threads 1 MPI group 2017-05-23 21:12:19 -05:00
Paul Young 4bbc8297f6 symlink h5 and fix makeClone section 2017-05-23 17:50:14 -05:00
Paul Young f2e8501de8 incorporate estimator tests and complete manual 
1. Implemented SIMPLE_RUN_AND_CHECK function in macros.cmake to run one
input, then run one test script.
2. Incorporated estimator tests in ctest suite.
3. Completed manual entries, including a paragraph on makeClone.

to-do:
1. make symbolic link to tests/solids/bccH_1x1x1_ae/pwscf.pwscf.h5
currently, the links have to be made manually in each estimator test
folder.
 2017-05-23 16:58:44 -05:00
Paul Young 4b0d033edd added test not failing 2017-05-23 16:58:12 -05:00
Mark Dewing 04092124e5 Merge pull request #224 from prckent/more_LiH_tests 
Add DMC tests and reference data for LiH solid at Gamma/X/Arb twists
 2017-05-23 15:14:55 -05:00
Paul Kent d884243c33 Add DMC tests and reference data for LiH solid at Gamma/X/Arbitrary k-points with locality and t-moves approximations. 2017-05-23 14:10:59 -04:00
Mark Dewing e062283293 Merge pull request #223 from prckent/coverage_test_script 
Initial weekly coverage script for oxygen
 2017-05-22 12:05:22 -05:00
Paul Kent eb05057ebb initial weekly coverage script 2017-05-22 10:49:16 -04:00
Mark Dewing 63946786fe Merge pull request #222 from prckent/pdf_manual 
Revise manual PDF to include recent optimizer description
 2017-05-20 21:40:52 -05:00
Paul R. C. Kent af2362447c Merge pull request #221 from ye-luo/fix-warning 
Fix GCC warning about printing type mismatch.
 2017-05-20 13:25:24 -04:00
Paul Kent d8d0a118d3 Revise manual PDF to include recent optimizer description 2017-05-20 13:14:47 -04:00
Ye Luo e2e6ff0afd Fix GCC warning about printing type mismatch. 2017-05-20 11:59:15 -05:00
Mark Dewing 4b14c5794b Merge pull request #218 from Paul-St-Young/estimator 
Added 2 Estimators
 2017-05-20 08:38:12 -05:00
Paul Young a0097d658f removed run.sh 2017-05-20 00:58:00 -05:00
Paul R. C. Kent 0a99346a55 Merge pull request #217 from eneuscamman/opt_manual 
New optimizer manual entry
 2017-05-19 18:31:52 -04:00
Eric Neuscamman 6e76284184 moved two references to the bibliography and added citations 2017-05-19 15:28:33 -07:00
Paul Young c7eabf64bf initialize local variables in initializer list 2017-05-19 17:20:07 -05:00
Eric Neuscamman 6fc2b27aac updated additional information for BLM 2017-05-19 14:55:55 -07:00