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9559 Commits

Author SHA1 Message Date
Ye Luo 33bbad30dd Add QE configure example. 2018-07-09 18:51:15 -05:00
Ye Luo f4342352d0 Add pw2qmcpack patch for QE 6.3 2018-07-09 18:51:06 -05:00
Peter Doak 77a2eb409b moving original GPU Jastrow classes back to their names 2018-07-09 17:49:12 -04:00
Peter Doak eabe48164a accept parallel GPU Jastrow class files 2018-07-09 17:47:59 -04:00
Peter Doak ad86acc16c temp rename of original GPU Jastrow classes 2018-07-09 17:47:19 -04:00
Peter Doak 31ce3e7d9b Moving the original GPU Jastrow classes to SoA names 2018-07-09 17:33:23 -04:00
Paul R. C. Kent 976345708f
Merge pull request #920 from ye-luo/manual-J3 
Update three body Jastrow manual section
 2018-07-06 17:43:57 -04:00
Ye Luo 25d8ee5c12 Add a brief intro to JeeI and an example. 2018-07-06 15:02:42 -05:00
Peter Doak 6f4fef004a
Merge pull request #917 from ye-luo/align-pade2-input-tag 
Align pade2 input tag as pade
 2018-07-06 13:42:39 -04:00
Ye Luo b8f050ab14
Merge branch 'develop' into align-pade2-input-tag 2018-07-06 12:11:20 -05:00
Ye Luo cc13309a54
Merge pull request #912 from jefflarkin/addnvtx 
Add option for building with NVTX in the CUDA code
 2018-07-06 12:10:53 -05:00
Ye Luo 7ff291cfd8
Merge branch 'develop' into addnvtx 2018-07-06 11:30:45 -05:00
Mark Dewing aa0425cda5
Merge pull request #918 from ye-luo/aos-should-fail 
Set LCAO pyscf tests based on SOA_SUCCESS
 2018-07-06 11:29:20 -05:00
Ye Luo 254689e12b More indicative error message. 2018-07-06 10:28:46 -05:00
Peter Doak 9a9c1b665f consistent XML in manual 2018-07-06 10:28:46 -05:00
Ye Luo 5ec2582791 Align pade2 input tag as pade, only accept var. 2018-07-06 10:28:46 -05:00
Ye Luo 94f94c857b Correct error message pyscf not pwscf. 2018-07-06 10:16:28 -05:00
Ye Luo 1d70f3243a Set LCAO pyscf tests based on SOA_SUCCESS. 2018-07-06 07:48:11 -05:00
Peter Doak 4504d64238 will drop the deprecated and inefficient link_libraries another day 2018-07-05 19:45:59 -04:00
Peter Doak a77ed4f2a6 Unbreaking CXX11 check. Needed appleclang for cuda and its horrible. 
But that is a different issue.
 2018-07-05 19:21:32 -04:00
Peter Doak 61a5c500da find the library NVTX library in a portable way 2018-07-05 19:05:54 -04:00
Paul R. C. Kent 369114e1cc
Merge pull request #905 from anbenali/Small-Fixes 
Update PySCF converter to Python3; QP parser orbital count with spin fix; Fix FeCO6 and LiH_ae example
 2018-07-05 18:40:55 -04:00
Ye Luo c8b9e90e54
Merge branch 'develop' into Small-Fixes 2018-07-05 16:40:13 -05:00
anbenali 7dc6262f12 more conservative error bars for tests 2018-07-05 16:12:34 -05:00
Ye Luo 6f8a46bc1e
Merge pull request #916 from jtkrogel/qman_deprecated 
Remove deprecated features from the manual
 2018-07-05 16:10:21 -05:00
anbenali 3537b85ff4 Fixing SCALARS and removing needless files 2018-07-05 15:22:55 -05:00
Paul R. C. Kent 5e35ca979f
Merge branch 'develop' into qman_deprecated 2018-07-05 16:14:38 -04:00
Ye Luo ff8e578f82 Reflect the default change of QE wf_collect. 2018-07-05 14:51:44 -05:00
anbenali 8d443a2592 FeCO6 and LiH_ae tests 2018-07-05 14:50:56 -05:00
Jaron Krogel 95e52da7c0 Change density section to TBD 2018-07-05 14:41:44 -04:00
Jaron Krogel 92ee2001a4 Remove truncate/buffer from condensed matter lab. 2018-07-05 14:21:15 -04:00
Jaron Krogel 059f24ebb3 Move oddly placed pw2qmcpack appendix out of the labs and into the external tools section. 2018-07-05 14:07:51 -04:00
Jaron Krogel 7d0bdbd482 Switch to workstation instructions for the labs (not jobrun_vesta!) 2018-07-05 14:00:52 -04:00
Jaron Krogel 3051c6c26b Fix typos, remove deprecated observables and tools 2018-07-05 13:55:50 -04:00
Ye Luo b58a3d1ae1
Merge branch 'develop' into addnvtx 2018-07-05 12:44:44 -05:00
Ye Luo 8615efa3ab
Merge pull request #911 from markdewing/fix_soa_build 
Skip cusp correction test in SOA build
 2018-07-05 12:41:31 -05:00
Jeff Larkin 7038db2f7d Added USE_NVTX_API to the manual. Backed out accidental change to GNUCompiler.cmake 2018-07-05 10:36:08 -04:00
anbenali a5033ae1bc FeCO6 pyscf test cases 2018-07-05 09:30:00 -05:00
Jeff Larkin 3d53e4336b Finished renaming USE_NVTX to USE_NVTX_API 2018-07-05 10:26:29 -04:00
Jeff Larkin 6c3467bc96 Changed USE_NVTX to USE_NVTX_API and removed add_definition 2018-07-05 10:25:20 -04:00
anbenali 7b8811325b Adding tests for FeCO6 Gamess 2018-07-05 08:42:23 -05:00
Jeff Larkin c241e79c61 Fixing feedback from #912 2018-07-05 08:52:25 -04:00
anbenali 20882df466 Fixed H5 file due to lack of backporting of h5py.... 2018-07-03 15:20:53 -05:00
anbenali c02b7dbcbc H5py compatibility fix... 2018-07-03 15:11:16 -05:00
anbenali b02b389d91 Python2 and Python 3 converter 2018-07-03 13:32:36 -05:00
Jeff Larkin 9de940e8cd Added nvtx ranges to the VMC and DMC CUDA drivers, enabled via USE_NVTX macro. 2018-07-03 14:08:17 -04:00
Jeff Larkin 4e4f6439af Added USE_NVTX build macro to add necessary library for building against NVIDIA nvToolsExt library 2018-07-03 13:29:04 -04:00
Mark Dewing 880229c035 Skip cusp correction test in SOA build 2018-07-03 09:35:10 -05:00
Ye Luo af170d59bc
Merge pull request #909 from markdewing/extract_min 
Extract 1D minimization routines from CuspCorr.cpp
 2018-07-02 16:50:01 -05:00
Ye Luo 3dd9ba50c9
Merge branch 'develop' into extract_min 2018-07-02 16:12:20 -05:00