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9303 Commits

Author SHA1 Message Date
Peter Doak 3badcb21b8 intel and others no longer require the extra fftw.h 2018-06-05 17:44:20 -04:00
Peter Doak 148bc58308 Fix for getting include directories in correctly 2018-06-05 14:52:29 -04:00
Peter Doak 54b9bff345 mkl fftw should work for all cases 2018-06-05 14:52:29 -04:00
Ye Luo 6241f7b53e
Merge pull request #878 from jtkrogel/nx_example_tests2 
Nexus: improve user example tests
 2018-06-04 19:05:07 -05:00
Jaron Krogel aa2749e7fe nexus: improve user example tests 2018-06-04 14:47:37 -04:00
Ye Luo c057b6ad69
Merge pull request #875 from jtkrogel/nx_example_tests 
Nexus: enable command line and add user example tests
 2018-06-01 13:59:34 -05:00
Paul R. C. Kent 036411826f
Merge branch 'develop' into nx_example_tests 2018-06-01 13:37:38 -04:00
Mark Dewing 96f06d9151
Merge pull request #877 from jtkrogel/nx_gamess_array_read 
nexus: fix array initialization in GAMESS input class
 2018-05-31 16:17:04 -05:00
Jaron Krogel d9004e31b6 nexus: fix array initialization in GAMESS input class 2018-05-31 15:14:30 -04:00
Jaron Krogel 007cee76d4 nexus: add and check return code for executed commands in ntest 2018-05-31 13:40:48 -04:00
Jaron Krogel b1321b2598 nexus: enable command line and add user example tests 2018-05-31 10:33:41 -04:00
Paul R. C. Kent ee65237c93
Merge pull request #874 from ye-luo/update-ppconvert 
Update ppconvert
 2018-05-29 23:11:30 -04:00
Paul R. C. Kent 491358e702
Update ghost description 2018-05-29 17:58:49 -04:00
Ye Luo c7e93e1e86 Update installation for ppconvert. 2018-05-29 11:36:51 -05:00
Ye Luo 54da3a22af Add my limited knowledge of ppconvert. 2018-05-25 18:32:30 -05:00
Ye Luo 9a370eed24 Connect pseudopotential generation section. 2018-05-25 14:57:33 -05:00
Ye Luo 4998f69c1f Update ppconvert manual. 2018-05-25 14:51:18 -05:00
Ye Luo f864536467 Correct printout. 2018-05-25 14:21:22 -05:00
Ye Luo 4e234293d0 Fix compiler warnings. 2018-05-25 11:04:24 -05:00
Ye Luo 9d227be996 Allows to change density mixing paramemter. 2018-05-25 11:01:38 -05:00
Ye Luo 86a4d51a5a Exit instead of abort. 2018-05-25 10:38:22 -05:00
Ye Luo 6e75e8baf3
Merge pull request #872 from PDoakORNL/enable_ninja 
ninja requires this policy to operate
 2018-05-24 13:45:34 -05:00
Peter Doak 2e49ee88c8 removing editorial comment 2018-05-24 14:07:38 -04:00
Peter Doak 5c30665b8b ninja requires this policy to operator 2018-05-24 14:07:38 -04:00
Mark Dewing f08227abf3
Merge pull request #871 from jtkrogel/nx_chgcar_io 
Nexus: enable POSCAR and CHGCAR file I/O
 2018-05-23 15:03:05 -05:00
Mark Dewing 0f08d88d85
Merge branch 'develop' into nx_chgcar_io 2018-05-23 11:13:33 -05:00
Jaron Krogel c9332e60ee nexus: enable poscar and chgcar file i/o 2018-05-23 08:09:42 -04:00
Peter Doak 071c46fef6
Merge pull request #868 from ye-luo/merge-hybrid-reader 
Merge SplineAdoptorReaderP and SplineHybridAdoptorReaderP
 2018-05-22 17:38:26 -04:00
Ye Luo 24943e67ad Merge branch 'develop' into merge-hybrid-reader 2018-05-21 16:23:06 -05:00
Ye Luo 9e4bb06346
Merge pull request #867 from jtkrogel/fix_opt_analyzer 
Nexus: fix QmcpackAnalyzer when energy cost is excluded
 2018-05-21 16:22:47 -05:00
Ye Luo dec841af30 Destroying a pointer needs a reference. 2018-05-21 16:12:54 -05:00
Jaron Krogel 021edb557c Merge branch 'fix_opt_analyzer' of https://github.com/jtkrogel/qmcpack into fix_opt_analyzer 2018-05-21 16:10:37 -04:00
Jaron Krogel 1fd929f00c nexus: remove cost tolerance, tighten logic 2018-05-21 16:09:48 -04:00
Mark Dewing fd0ba3667f
Merge branch 'develop' into fix_opt_analyzer 2018-05-21 14:11:35 -05:00
Mark Dewing 6c2d9bd4ba
Merge pull request #823 from ye-luo/spline-VGH 
Complete the VGH routines of the Spline SPO SoA implementation
 2018-05-21 13:19:03 -05:00
Jaron Krogel 0ffbd88127 nexus: add qmcpack default cost to QmcpackAnalyzer 2018-05-21 14:11:40 -04:00
Jaron Krogel 8a5953a405 nexus: fix QmcpackAnalyzer when energy cost is excluded 2018-05-21 13:52:39 -04:00
Ye Luo c603d7caf4 Update printout. 2018-05-18 23:06:48 -05:00
Ye Luo 1b65157b38 Minor change. 2018-05-18 22:37:38 -05:00
Ye Luo 88b22d01d7 Remove all chuncked reduce in SplineX2XAdoptors. 2018-05-18 22:32:04 -05:00
Ye Luo 5de1516a54 Minor change. 2018-05-18 22:06:49 -05:00
Ye Luo 71970a7c0f Remove BufferLayer. 2018-05-18 22:03:17 -05:00
Ye Luo f931b58992 Remove qafm 2018-05-18 22:00:58 -05:00
Ye Luo 3721f801f7 Use virtual function to reduce redundancy. 2018-05-18 21:52:19 -05:00
Ye Luo 98786eddc6 Update SplineAdoptorReaderP as the hybrid one. 2018-05-18 21:08:32 -05:00
Ye Luo 02a9e5e115 Allow to use backflow without use_old_spline=yes. 2018-05-17 23:49:32 -05:00
Ye Luo 340e4b0ad9 CUDA+Real build skips tests. 2018-05-17 23:14:52 -05:00
Ye Luo 73bf4b75e6 Merge branch 'develop' into spline-VGH 2018-05-17 22:46:06 -05:00
Ye Luo dd8822a5dc Remove old SplineX2XAdoptors. 2018-05-17 22:35:36 -05:00
Ye Luo 88cbd1b4f8 Add VGLH checks in the spline unit test. 
EinsplineSet, old EinsplineAdoptor and SoA are all consistent.
 2018-05-17 22:12:54 -05:00