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Check if cif2cell is available before running ntest_nexus_structure #3511
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Signed-off-by: Steven Hahn <hahnse@ornl.gov>
Can one of the admins verify this patch? |
Signed-off-by: Steven Hahn <hahnse@ornl.gov>
Test this please |
ye-luo
approved these changes
Oct 5, 2021
PDoakORNL
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Oct 6, 2021
commit 22cc717 Author: Peter Doak <doakpw@ornl.gov> Date: Wed Oct 6 13:05:22 2021 -0400 propagating mw_invertPsiM const API changes commit fea01c4 Merge: 4e8b3f4 f7874e4 Author: Peter Doak <doakpw@ornl.gov> Date: Wed Oct 6 12:38:07 2021 -0400 Merge branch 'develop' into matrix_update_engines_direct_2 commit f7874e4 Merge: 319938f 3a1fc75 Author: Ye Luo <yeluo@anl.gov> Date: Wed Oct 6 10:57:22 2021 -0500 Merge pull request QMCPACK#3514 from ye-luo/fix-omp-nocuda Fix omp offload without cuda commit 3a1fc75 Merge: 4b2ef72 319938f Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 21:49:12 2021 -0500 Merge branch 'develop' into fix-omp-nocuda commit 319938f Merge: c093820 1a71e25 Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 21:27:24 2021 -0500 Merge pull request QMCPACK#3510 from camelto2/dirac_converter_msd Dirac converter with MSD wave functions commit 4b2ef72 Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 20:43:26 2021 -0500 Mark all the RefVector const. commit 3191d09 Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 20:38:22 2021 -0500 Revert integration with DiracMatrixComputeOMPTarget commit 1a71e25 Merge: 9414af2 c093820 Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 18:36:14 2021 -0500 Merge branch 'develop' into dirac_converter_msd commit 9414af2 Author: camelto2 <cmelton@sandia.gov> Date: Tue Oct 5 17:28:37 2021 -0600 fix libxml leak commit c093820 Merge: 132b560 309afa1 Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 16:55:34 2021 -0500 Merge pull request QMCPACK#3513 from quantumsteve/available_supported cif2cell_supported not set commit 309afa1 Merge: 94b98f5 132b560 Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 15:51:21 2021 -0500 Merge branch 'develop' into available_supported commit 132b560 Merge: 67490d9 486884f Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 15:28:08 2021 -0500 Merge pull request QMCPACK#3512 from ye-luo/fix-StlPrettyPrint Collapsed style in StlPrettyPrint. commit 94b98f5 Author: Steven Hahn <hahnse@ornl.gov> Date: Tue Oct 5 15:02:00 2021 -0400 copy/paste error Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit 486884f Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 13:47:02 2021 -0500 Remove unused header inclusion. commit a468c4a Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 01:12:10 2021 -0500 Collapsed style in StlPrettyPrint. commit 67490d9 Merge: aca1bf6 4ea1d47 Author: Ye Luo <yeluo@anl.gov> Date: Tue Oct 5 12:22:50 2021 -0500 Merge pull request QMCPACK#3511 from quantumsteve/cif2cell_available Check if cif2cell is available before running ntest_nexus_structure commit 4ea1d47 Author: Steven Hahn <hahnse@ornl.gov> Date: Tue Oct 5 11:02:22 2021 -0400 Add Python 3.10.0 Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit 20d2e84 Author: Steven Hahn <hahnse@ornl.gov> Date: Tue Oct 5 10:03:43 2021 -0400 Check if cif2cell is available before running test Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit bbfe24f Author: camelto2 <cmelton@sandia.gov> Date: Mon Oct 4 16:09:36 2021 -0600 fix uninnitialized warning commit ee35c16 Author: camelto2 <cmelton@sandia.gov> Date: Mon Oct 4 14:51:18 2021 -0600 remove unused code in DiracParser commit 0983b0a Author: camelto2 <cmelton@sandia.gov> Date: Mon Oct 4 14:18:26 2021 -0600 update manual entry for convert4qmc with DIRAC commit 8e064a0 Author: camelto2 <cmelton@sandia.gov> Date: Mon Oct 4 14:11:11 2021 -0600 clang formatting commit 806d493 Author: camelto2 <cmelton@sandia.gov> Date: Mon Oct 4 14:04:21 2021 -0600 update unit and converter tests to reflect changes in MSD for dirac I updated the gold.orbs.h5 to use convert4qmc -dirac df_Bi.out -TargetState 14 -prefix gold -nojastrow This tests the converter to make sure it can grab an arbitrary excited state to store in the hdf5. However, this change made it so that I needed to update the multi_slater unit tests, which relied on this gold.orbs.h5 file. Also, added to the unit test is reading the CI coeffs directly from the h5 file commit 3c48afd Merge: a4ebddb aca1bf6 Author: camelto2 <cmelton@sandia.gov> Date: Mon Oct 4 09:30:53 2021 -0600 Merge remote-tracking branch 'upstream/develop' into dirac_converter_msd commit aca1bf6 Merge: 618cdb2 2318723 Author: Paul R. C. Kent <kentpr@ornl.gov> Date: Sun Oct 3 13:02:42 2021 -0400 Merge pull request QMCPACK#3505 from anbenali/Convert4qmcGuessH5Format Convert4qmc guess h5 format commit 2318723 Author: Anouar Benali <abenali.sci@gmail.com> Date: Sun Oct 3 01:09:41 2021 -0500 fixing passing an hdf5 file without the -orbitals tag. closing bug # QMCPACK#3503 commit 273ecb0 Author: Anouar Benali <abenali.sci@gmail.com> Date: Sat Oct 2 23:57:51 2021 -0500 Change default behavior of convert4qmc: Will only generate inputs with Jastrows unless -nojastrow is specified, then only inputs with no jastrow will be generated commit 618cdb2 Merge: c0ed5f1 0a13c01 Author: Paul R. C. Kent <kentpr@ornl.gov> Date: Sat Oct 2 13:32:16 2021 -0400 Merge pull request QMCPACK#3502 from ye-luo/fix-nightly Fix and update nightly test scripts. commit 0a13c01 Author: Ye Luo <yeluo@anl.gov> Date: Sat Oct 2 11:29:44 2021 -0500 Fix and update nightly test scripts. commit c0ed5f1 Merge: 4b9b609 b7ce2c8 Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 18:33:06 2021 -0500 Merge pull request QMCPACK#3501 from ye-luo/fix-hip Fix HIP CMake commit b7ce2c8 Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 17:27:49 2021 -0500 Fix HIP CMake. commit 4b9b609 Merge: 91fa888 4042431 Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 15:37:41 2021 -0500 Merge pull request QMCPACK#3489 from prckent/ppconvertcmakeclean Fix ppconvert memory bugs and enable in testing commit 4042431 Merge: d48bd76 91fa888 Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 14:37:23 2021 -0500 Merge remote-tracking branch 'origin/develop' into ppconvertcmakeclean commit d48bd76 Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 14:37:06 2021 -0500 Update README.md about CUDA_ARCH commit 91fa888 Author: William F Godoy <williamfgc@yahoo.com> Date: Wed Sep 29 11:10:37 2021 -0400 Add docs for macOS CI commit fe5aa2d Author: William F Godoy <williamfgc@yahoo.com> Date: Wed Sep 29 09:46:20 2021 -0400 Add Python dependencies on macOS runner commit 60724b9 Author: William F Godoy <williamfgc@yahoo.com> Date: Tue Sep 28 17:06:13 2021 -0400 Reduce brew dependencies commit 72d4c01 Author: William F Godoy <williamfgc@yahoo.com> Date: Tue Sep 28 16:39:07 2021 -0400 Add macOS CI on GitHub Actions gcc-11 real build brew dependencies commit 7ee1a1d Merge: d008890 a4bb505 Author: Paul R. C. Kent <kentpr@ornl.gov> Date: Fri Oct 1 13:37:48 2021 -0400 Merge pull request QMCPACK#3492 from quantumsteve/cudatoolkit Eliminate deprecated find_package(CUDA) from qmcpack commit a4ebddb Author: camelto2 <cmelton@sandia.gov> Date: Fri Oct 1 10:43:24 2021 -0600 fix for spinors in h5 and xml for MSD commit a4bb505 Merge: d947ca1 d008890 Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 12:08:40 2021 -0400 Merge remote-tracking branch 'origin/develop' into cudatoolkit commit d947ca1 Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 12:08:26 2021 -0400 Update build_olcf_summit_Clang.sh commit d008890 Merge: a556925 d546e4e Author: Ye Luo <yeluo@anl.gov> Date: Fri Oct 1 11:08:04 2021 -0500 Merge pull request QMCPACK#3498 from ye-luo/opt-J2 Fix and optimize offload J2 commit 3884a95 Author: camelto2 <cmelton@sandia.gov> Date: Thu Sep 30 22:27:46 2021 -0600 correct MSD xml generated commit d546e4e Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 22:19:53 2021 -0500 Minimize recompute in J2. commit 517dea7 Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 01:14:49 2021 -0500 Cure non-determinisitic offload J2. Reproducer: NiO a64 batched_driver performance test. Run 1 VMC step with 1 thread over and over. The scalar.dat is not deterministic. Kinetic is different. mw_updateVGL. Inject print before and after the offload region. walker 13 and electron 741. Sometimes the value is not updated even if a walker is accepted. commit 587634d Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 19:10:31 2021 -0500 Update installation.rst commit f8ed8db Merge: fe7fba7 a556925 Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 19:01:19 2021 -0500 Merge remote-tracking branch 'origin/develop' into cudatoolkit commit fe7fba7 Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 19:00:23 2021 -0500 Allow OFFLOAD_ARCH not being set for NVHPC. commit a9e69a1 Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 18:43:55 2021 -0500 Make NVHPC support CMAKE_CUDA_ARCHITECTURES as a list. commit be7893e Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 16:58:44 2021 -0500 Our header only wrappers needs cuda include path. commit 9b36461 Merge: 575ea73 34953ef Author: camelto2 <cmelton@sandia.gov> Date: Thu Sep 30 14:38:47 2021 -0600 Merge remote-tracking branch 'upstream/develop' into dirac_converter_msd commit 575ea73 Author: camelto2 <cmelton@sandia.gov> Date: Thu Sep 30 14:37:43 2021 -0600 enable complete open shell CI parsing for DIRAC converter commit 8f1b5af Author: Steven Hahn <hahnse@ornl.gov> Date: Thu Sep 30 16:30:05 2021 -0400 update documentation Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit afd2294 Author: Steven Hahn <hahnse@ornl.gov> Date: Thu Sep 30 16:06:50 2021 -0400 Check LLVM offload only contains one architecture Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit 3ca4e31 Merge: 3ba75e9 b5571ec Author: Paul R. C. Kent <kentpr@ornl.gov> Date: Thu Sep 30 14:51:29 2021 -0400 Merge pull request #1 from williamfgc/ppconvertcmakeclean-fix-leaks Ppconvertcmakeclean fix memory leaks commit b5571ec Author: William F Godoy <williamfgc@yahoo.com> Date: Thu Sep 30 13:46:49 2021 -0400 Revert clang-format related changes commit 9b2e2fb Author: William F Godoy <williamfgc@yahoo.com> Date: Thu Sep 30 11:47:07 2021 -0400 Fix leaks associated with Grid raw pointer Use std::shared_ptr to enable copy constructors commit 216d9dd Author: William F Godoy <williamfgc@yahoo.com> Date: Thu Sep 30 10:47:27 2021 -0400 Address leaks in XMLWriterClass Use std::shared_ptr to allow for deep copy constructors commit 058e446 Author: Ye Luo <yeluo@anl.gov> Date: Thu Sep 30 10:06:18 2021 -0400 Update recipes under config for CUDA change. commit b39aea6 Author: Ye Luo <yeluo@anl.gov> Date: Wed Sep 29 19:06:57 2021 -0500 Set CMAKE_CUDA_ARCHITECTURES early. commit ebf7849 Author: Ye Luo <yeluo@anl.gov> Date: Wed Sep 29 19:02:47 2021 -0500 Make platform_cuda_legacy depend on CUDA::cudart commit 81457ad Merge: 57e55d3 ed14d86 Author: Ye Luo <yeluo@anl.gov> Date: Wed Sep 29 17:52:01 2021 -0500 Merge remote-tracking branch 'origin/develop' into cudatoolkit commit 57e55d3 Author: Ye Luo <yeluo@anl.gov> Date: Wed Sep 29 17:30:50 2021 -0500 Set back CUDA default to C++14. commit 734415c Author: Ye Luo <yeluo@anl.gov> Date: Wed Sep 29 17:24:08 2021 -0500 CMAKE_CUDA_ARCHITECTURES needs CMake 3.18. commit 707977e Author: Ye Luo <yeluo@anl.gov> Date: Wed Sep 29 17:22:44 2021 -0500 More accurate stopper message. commit 761745b Author: Steven Hahn <hahnse@ornl.gov> Date: Wed Sep 29 17:36:10 2021 -0400 Apply changes recommended by @ye-lou. Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit b607510 Author: Steven Hahn <hahnse@ornl.gov> Date: Wed Sep 29 15:06:19 2021 -0400 Don't change required CMake version Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit ed13bd8 Author: Steven Hahn <hahnse@ornl.gov> Date: Fri Sep 24 10:47:26 2021 -0400 Eliminate depricated find_package(CUDA) from qmcpack Replace it with first-class language support and find_package(CUDAToolkit) Signed-off-by: Steven Hahn <hahnse@ornl.gov> commit 3ba75e9 Author: Paul Kent <kentpr@ornl.gov> Date: Tue Sep 28 22:04:05 2021 -0400 Test label commit dc39dba Author: Paul Kent <kentpr@ornl.gov> Date: Tue Sep 28 21:55:32 2021 -0400 Try public in cmake
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Fixes #3509
cif2cell depends on pycifrw, so it's necessary to check for both before running tests.
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