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23 Commits

Author SHA1 Message Date
Ye Luo eb12bdc8e1 Merge branch 'develop' into rebuild-master 2017-11-10 09:26:01 -06:00
Ye Luo 2138ddd6bc Check proper test abort. 2017-11-08 22:26:21 -06:00
Ye Luo a9bb1944bf Add MP guards and SoA warning. 2017-11-08 18:01:26 -06:00
Ye Luo d2b0cb9cd4 Merge remote-tracking branch 'github/develop' into remove-ParticleBase 2017-11-06 16:36:08 -06:00
Ye Luo b69b5ea602 Update manual and optimization tests. 2017-11-04 10:49:46 -05:00
Ye Luo 4e27a73abf Merge remote-tracking branch 'github/develop' into rebuild-master 2017-10-04 09:13:03 -05:00
Ye Luo 47e92172ea Simplify examples/molecules/He input files. 2017-10-03 18:04:16 -05:00
Jaron Krogel bd8189e1d7 Add Li2 STO tests 2017-10-03 16:41:15 -04:00
Ye Luo 8c90d31a3a Free examples H2O and He in SoA. 2017-09-29 13:31:47 -05:00
Ye Luo 38112115bd Change ENABLE_AA_SOA flag to ENABLE_SOA. 2017-07-11 20:10:51 -05:00
Ye Luo dee745e569 Fix usebuffer=yes in optimization. 2017-07-02 10:55:13 -05:00
Ye Luo ef98e41929 Disable molecular orbitals in SoA builds. 2017-07-01 01:03:00 -05:00
Ye Luo 22d9f68cc1 Disable usebuffer=yes in optimization. 
Causing segfault in DiracDeterminantBase during He tests.
 2017-07-01 01:00:11 -05:00
Mark Dewing f2d8ca7480 Add example prefix to He examples. 
Add the prefix "example_" to the He example test names to make it easier to
include or exclude tests that come from the examples.
 2017-04-13 14:53:10 -05:00
Ye Luo f9a409197b Update the reference H2O DMC energy, issue #77. 2017-01-19 19:32:52 -06:00
Mark Dewing 5836d80b9b Add tests for examples. 
The main purpose is to ensure that the examples stay updated and continue
to work when the code changes.

The test names start with "example_" and also add the "example" label.
They can be run with either "ctest -R example" or "ctest -L example".


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6959 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-06-01 16:24:28 +00:00
Mark Dewing 05e4735ed9 Move H2O molecule example to subdirectory, and add He atom examples. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6952 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2016-05-27 21:46:26 +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
Paul Kent 8db82f6282 Typo 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6516 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-07-20 23:45:48 +00:00
Paul Kent 23bda0fd40 Testing. Yes we can. 
Gaussian all electron and pseudopotential tests vs Hartree-Fock numerical results
Tests are setup and described in src/QMCApp/test/CMakeLists.txt
+Jaron's comparison tool check_scalars.py

Only tested on Linux/Mac. Will need tidying, shorter macros.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6515 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-07-20 23:43:19 +00:00
Luke Shulenburger caa2160da1 Simple example of molecular H2O 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6478 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-05-29 22:42:22 +00:00
Paul Kent f25f6a2878 Move older example files to attic archive 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6472 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2015-05-29 16:16:10 +00:00
Jeongnim Kim 4db61c5426 Add li2 in STO. 
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5902 e5b18d87-469d-4833-9cc0-8cdfa06e9491
 2013-07-11 19:23:25 +00:00