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7568 Commits

Author SHA1 Message Date
Jaron Krogel 719c806512 move to threaded Li2STO/HEG tests, update ctest doc 2017-10-06 10:05:28 -04:00
Paul R. C. Kent c16d0d6be3 Merge pull request #403 from jtkrogel/ctest_li2sto 
Add Li2 STO tests
 2017-10-04 09:17:43 -04:00
Jaron Krogel bd8189e1d7 Add Li2 STO tests 2017-10-03 16:41:15 -04:00
Paul R. C. Kent 0254df0495 Merge pull request #402 from markdewing/fermion_matrix_tests 
Add tests for Dirac matrix classes.
 2017-10-03 16:02:09 -04:00
Mark Dewing 02ede2be73 Generalize Dirac matrix tests using ValueType. 
Use ValueType instead of double.
 2017-10-03 14:08:23 -05:00
Mark Dewing 3a7f5e5d22 Add tests for Dirac matrix classes. 
Test the inverse, determinant, and determinant update in the DiracDeterminantBase
and DiracMatrix classes.

The gen_inverse.py script is included to generate the data for the tests.
 2017-10-03 13:04:04 -05:00
Ye Luo 19441eca70 Merge pull request #401 from markdewing/complex_approx_float 
Add float overloads for ComplexApprox comparisons.
 2017-10-03 13:03:37 -04:00
Mark Dewing 679ea00260 Add float overloads for ComplexApprox comparisons. 
Now works with mixed precision.
Addresses issue #400
 2017-10-03 11:34:04 -05:00
Paul R. C. Kent 8f4e25c54d Merge pull request #395 from ye-luo/fix-heg-aos 
Fix heg aos
 2017-10-03 08:53:44 -04:00
Ye Luo cfb49ec4eb Merge pull request #398 from markdewing/complex_approx 
Add approximate testing for complex values.
 2017-10-02 19:42:23 -04:00
Mark Dewing b0480125f6 Add approximate testing for complex values. 
Create a ComplexApprox class that acts similar to the Approx class in Catch.
It will compare the real and imaginary parts separately. It can also test just
the real part if compare_real_only is set.
The epsilon and scale values settings are not exposed, but it would be easy
to add them.
Also create a ValueApprox typedef for testing ValueType with the appropriate
real or complex setting.
 2017-09-29 15:05:47 -05:00
Ye Luo e044d30401 SoA implemenation for gofr. Need testing. 2017-09-29 14:23:25 -05:00
Ye Luo 38d6921ac1 Enforce AoS elec-elec table in AoS J2. 2017-09-29 14:22:33 -05:00
Paul R. C. Kent d48c47e726 Merge pull request #393 from markdewing/nexus_example_tests 
Add tests for Nexus examples.
 2017-09-28 16:53:23 -04:00
Mark Dewing 0e742caf25 Add tests for Nexus examples. 
Nexus scripts are run with 'generate_only' set to True.
This will at least test the Nexus API and catch breaking changes.
 2017-09-28 13:31:43 -05:00
Paul R. C. Kent 142bfad966 Merge pull request #389 from jtkrogel/dev 
update build_olcf scripts
 2017-09-28 12:01:34 -04:00
Paul R. C. Kent a710398023 Merge pull request #390 from jtkrogel/ctest_heg 
heg integration tests
 2017-09-28 12:00:52 -04:00
Jaron Krogel 731b44db7c heg integration tests 2017-09-27 16:50:54 -04:00
Jaron Krogel 8b0f0e093e fix date modified 2017-09-25 14:35:02 -04:00
Jaron Krogel 56a9bea4a0 update build_olcf scripts 2017-09-25 14:30:35 -04:00
Mark Dewing d799977543 Merge pull request #388 from ye-luo/fix-noMPI-cuda 
Fix divided by zero issue in CUDA noMPI build.
 2017-09-25 09:41:51 -05:00
Ye Luo 9210b02715 Fix divided by zero issue in CUDA noMPI build. 2017-09-25 09:16:45 -05:00
Paul R. C. Kent 1fd29dae97 Merge pull request #387 from QMCPACK/master 
Sync with 3.2.0 release
 2017-09-21 15:07:37 -04:00
Paul R. C. Kent d531f6b35f Merge pull request #386 from QMCPACK/rc_320 
Rc 320
 2017-09-21 14:54:47 -04:00
Paul R. C. Kent b466d8ed58 Typo fix: Remove dash 2017-09-21 14:18:56 -04:00
Paul Kent b9ef1c608d Increase version number, update release notes 2017-09-21 13:43:44 -04:00
Ye Luo a697041057 Merge pull request #385 from prckent/typo_fix 
Spelling corrections
 2017-09-21 13:30:56 -04:00
Paul Kent 3fe3740839 Spelling corrections 2017-09-21 11:15:07 -04:00
Ye Luo b998642daa Merge pull request #382 from prckent/graphite_performance_test 
Add CORAL-like carbon graphite benchmark
 2017-09-20 18:02:30 -04:00
Paul R. C. Kent 96b3d2e4ac Mention QMC_DATA 2017-09-20 17:43:15 -04:00
Ye Luo 74f926a7fc Rename graphte perf test from C to C-graphite 
Also adjust VMC timestep to 1.0
 2017-09-20 16:38:03 -05:00
Paul R. C. Kent a1341d1d55 Merge pull request #384 from prckent/update_changes 
Update changelog with major changes since last release
 2017-09-20 16:29:38 -04:00
Paul R. C. Kent 0fe73288e3 Update CHANGELOG.md 2017-09-20 15:40:50 -04:00
Paul R. C. Kent 854215d809 Merge pull request #369 from mmorale3/develop 
AFQMC v1.0
 2017-09-20 15:31:03 -04:00
Paul R. C. Kent 285de6ad91 Update CHANGELOG.md 2017-09-20 12:48:13 -04:00
Paul Kent 1eadcb3e93 Major changes to development branch since last release 2017-09-20 12:41:53 -04:00
Mark Dewing 2cb9675bf4 Update pyscf_for_afqmc.tex 
Minor spelling fixes
 2017-09-20 11:00:44 -05:00
mmorale3 8d5390d5ed fix bug in Utils.cpp 2017-09-19 14:25:59 -07:00
Mark Dewing 6cc3b19015 Update afqmc.tex 
Capitalization fixes.
 2017-09-19 08:59:49 -05:00
Mark Dewing 1025907c0c Merge pull request #383 from prckent/print_gpu_device_name 
Print GPU device names
 2017-09-18 18:26:01 -05:00
mmorale3 ec16d71d3d changes to manual, removed PySCF discussion with local routines, will add back when things work 2017-09-18 16:25:59 -07:00
Paul Kent eae7423122 Print GPU device names 2017-09-18 19:07:08 -04:00
Paul Kent 79d9816d8a Add CORAL-like carbon graphite benchmark 2017-09-18 18:32:52 -04:00
mmorale3 aa0c4f9f8c changed unsigned long to std::size_t in several places, fixed problems with undefined routines 2017-09-18 14:06:45 -07:00
Mark Dewing a51cb4e8b7 Merge pull request #380 from prckent/update_manual 
Update edison recipe; Ignore LaTeX-related files
 2017-09-15 10:24:21 -05:00
Paul Kent adee2b531b Update edison recipe; Ignore LaTeX-related files 2017-09-15 10:54:48 -04:00
Mark Dewing 7bdee8c35c Merge pull request #378 from prckent/update_ctest_script 
Add N_PROCS_BUILD variable to ctest script
 2017-09-14 10:32:12 -05:00
Ye Luo 3c086e830c Merge pull request #377 from markdewing/cpu_time_limit 
Change behavior for the DMC CPU time limit.
 2017-09-14 09:24:01 -06:00
Mark Dewing c2b8d49180 Change behavior for the DMC CPU time limit. 
The time limit is set with the MaxCPUSecs parameter.

Previously, the time limit was measured from the beginning of the
DMC portion of the run, and continued until the set time runs out.
To effectively set this parameter, the user would need to know how much
time is spent prior to the DMC section, and the duration of each block,
in order to leave enough time for the simulation to shut down cleanly.

The new behavior measures the time elapsed from the beginning of the
run (captured during static initialization of the RunTimeManager object).
The time per DMC block is tracked and used to estimate if there is sufficient
time to run another block.

The time reserved to finish the next block is computed from the existing
average with some margin (to handle variations in block to block time) and
a fixed amount (to cover the time to end the simulation cleanly).
 2017-09-14 09:42:10 -05:00
Paul Kent 6aa696a5e0 Add N_PROCS_BUILD variable to ctest script. Overrides N_PROCS if defined. Needed to avoid process limits and perform parallel testsing 2017-09-14 10:34:09 -04:00