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30 Commits

Author SHA1 Message Date
Mark Dewing 06ab04e4b6 Converter tests are working, revert r6869 and r6864. 
Remove the printing of the diagnostic information.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6878 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-05-02 19:14:35 +00:00
Paul Kent bbec4f6bb3 LD_LIBRARY_PATH fix for oxygen scripts 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6873 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-04-27 17:13:55 +00:00
Paul Kent 649b40512b Module usage and PATH fixes to allow OpenMPI GCC to work 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6870 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-04-26 18:42:53 +00:00
Mark Dewing 0d16a51cd6 Try launching 'mpirun' for converter tests through the shell. 
Another attempt to understand why the converter tests are failing
on oxygen.  If there is setup for open mpi in the shell startup files,
this might make a difference.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6869 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-04-26 17:01:37 +00:00
Mark Dewing 879117e533 Add some messages to help diagnose the converter failure in the nightly test. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6864 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-04-18 21:22:43 +00:00
Mark Dewing 6855090624 Add flux estimator - missed previously. 
This input file needs a complex build.  The flux estimator fails,
but I'm not sure why.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6847 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-23 19:53:53 +00:00
Mark Dewing fb43f14e6f Add flux estimator check to long-running tests. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6841 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-18 03:57:02 +00:00
Mark Dewing 1f6514df15 Add the 'flux' estimator to the short tests. 
The estimator compares the integral of the square of the gradient with
the Laplacian.  It should be zero if the sampling is correct and
there are no discontinuities in the wavefunction.
It is defined in ConservedEnergy.h.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6839 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-16 14:54:46 +00:00
Mark Dewing 492afa113c Fix hang in converting charged systems. 
The set of lone charges (loneQ) is collected atom-by-atom.
In a positively charged system, not all of them will actually be present.
Change the while loop to terminate if all the electrons have been assigned.

Add a test case and a 30 second timeout to the converter tests.

(Failing example came from Paul Yang)


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6810 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-03-04 19:02:02 +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 1e0143210d Fix converter tests with MPI build. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6791 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-22 20:01:53 +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
Paul Kent 8cbaa70d1f Rollback change. Unloading libsci on eos causes CRAY_CPU_TARGET to be unset and even more warnings. NERSC does not work like this so there is an inconsistency with OLCF 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6785 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-17 21:14:24 +00:00
Paul Kent 637be2735e Module fix, should bypass libsci warnings on Cray builds with Intel compiler and MKL 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6784 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-17 20:56:07 +00:00
Paul Kent 927bcc29b5 Fix executable name 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6779 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-02-17 02:50:52 +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
Paul Kent ef2193373f GNU tests renamed GCC for consistency. Update resubmit. Use cmake module not cmake3 on titan (does not solve problems, but consistent with eos) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6722 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-29 15:44:35 +00:00
Paul Kent 8ed886ecdd Name consistency. Run after 11.01pm 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6720 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-28 21:55:35 +00:00
Paul Kent 9d9e5a51db Nightly titan CPU and GPU test jobs. Still under test so they do not yet self-resubmit. Two jobs to keep under 2 hour limit for 1 node jobs 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6719 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-28 21:27:53 +00:00
Paul Kent c6cc77db17 Argument ordering consistency with other tests 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6716 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-28 18:54:47 +00:00
Paul Kent 140de83140 Nightly test job for eos Cray XC30 at OLCF. Self-resubmits but only on a *weekly* basis to avoid burning significant allocation. Run real and complex code with default Intel PrgEnv, MKL. Lots of warnings due to MKL override of craylibsci. Investigating how to suppress (not in manual). 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6715 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-28 18:51:18 +00:00
Paul Kent 669584ae68 Updating scripts for oxygen tests. May need extra category for weekly dashboard. Reusing nightly currently. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6709 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-25 20:52:53 +00:00
Paul Kent bab67c0e76 Path fix to find OpenMPI in GCC tests on oxygen 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6707 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-23 15:38:10 +00:00
Paul Kent 721ed95d7d Typo 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6706 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-23 00:36:38 +00:00
Paul Kent d932dbe081 Automated tests for QMCPACK on oxygen.ornl.gov. Tests GNU, Intel 2015/6, CUDA. Only short tests in initial version. Results reported to http://cdash.qmcpack.org 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6705 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-01-23 00:31:12 +00:00
Paul Kent b5a816fb01 Added missing H Coulomb potential to allow wavefunctions to be recreated 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6669 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-29 19:20:57 +00:00
Paul Kent 6a2b2c10dd Update walker counts in test inputs to 16 from 1. CPU tests effectively unchanged but CUDA tests now OK if slow. Did not require any updates to sample counts due to VMC OpenMP/threading and walker parameter defaults (?!) 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6666 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-29 03:42:16 +00:00
Paul Kent 42cd5b2802 Note to help testers 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6634 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-12-16 16:22:35 +00:00
Paul Kent 16912722a2 Partial testing update. Adds bccH, diamondC 2 & 4, hcp Be, monoclinic O VMC total energy checks with jastrows. 
Short and long versions. Short tests run in a few seconds. Long intended to be run as "monthlies"
To be fixed: Long tests will currently timeout unless ctest given new timeout, e.g. ctest --timeout 36000 
To be fixed: Check samples in scalar files to check for setup/execution/threading issues


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6567 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-09-08 22:23:58 +00:00
Paul Kent befeacc438 Partial move of tests: 
Files moves to tests directory
Tests still run from src/QMCApp/test

Skip molecular tests with CUDA build


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6557 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-08-17 19:51:53 +00:00