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15734 Commits

Author SHA1 Message Date
Paul R. C. Kent ed93b6bf84
Merge branch 'develop' into allow_empty_particleset 2020-01-30 15:43:08 -05:00
Paul R. C. Kent 145e6eeac3
Merge pull request #2258 from QMCPACK/prckent-patch-1 
Reconfiguration is disabled in CHANGELOG
 2020-01-30 15:17:47 -05:00
Mark Dewing 827adeccbf Add description of empty particleset to manual. 2020-01-30 11:11:54 -06:00
Mark Dewing 6dae73ab15 Allow empty particleset with name "empty". 
In some cases an empty ParticleSet is useful, such as using an
external potential with no ions.
 2020-01-30 11:05:09 -06:00
Paul R. C. Kent 64335a761f
Reconfiguration is disabled in CHANGELOG 2020-01-30 10:03:46 -05:00
Ye Luo fbea02604d
Merge pull request #2254 from jtkrogel/block_user_reconfiguration 
Block use of DMC reconfiguration since it is incorrect
 2020-01-30 16:04:38 +08:00
Ye Luo 82d1cf0025 Merge remote-tracking branch 'github/develop' into block_user_reconfiguration 2020-01-29 22:18:41 -06:00
Ye Luo 198f6bf743 Fix unit test 2020-01-29 22:18:19 -06:00
Paul R. C. Kent 5964cf3d67
Merge pull request #2257 from mcbennet/patch-1 
Nexus: Allow for atom symbol indexing
 2020-01-29 21:46:19 -05:00
M. Chandler Bennett 062cc417ad
Utilizing is_element 2020-01-29 15:31:50 -05:00
M. Chandler Bennett 51076192f6
Adding useful comments 2020-01-29 15:04:06 -05:00
M. Chandler Bennett 589a62d8f9
Nexus: Allow for atom symbol indexing 2020-01-29 14:57:01 -05:00
Jaron Krogel fca53312d0 update abort message 2020-01-29 09:43:28 -05:00
Jaron Krogel 53833d561b update abort message 2020-01-29 09:37:11 -05:00
Jaron Krogel 7fb355a3a4 fix double paren 2020-01-29 09:19:10 -05:00
Jaron Krogel a0b85c6a45 fix typo 2020-01-29 09:12:43 -05:00
Ye Luo 0d06cee574
Merge pull request #2255 from jtkrogel/nx_render_bool 
Nexus: harden boolean rendering
 2020-01-29 12:50:26 +08:00
Ye Luo 964e993c4e
Merge branch 'develop' into nx_render_bool 2020-01-29 10:46:34 +08:00
Paul R. C. Kent b05ca43cf8
Merge pull request #2256 from markdewing/fix_spinorset_test 
Fix Einspline SpinorSet from HDF test under MPI
 2020-01-28 20:52:57 -05:00
Paul R. C. Kent d6cf7bfc87
Merge branch 'develop' into fix_spinorset_test 2020-01-28 19:53:11 -05:00
Paul R. C. Kent d4b748010b
Merge pull request #2253 from markdewing/fix_missing_bcast 
Fix for missing bcast specialization.
 2020-01-28 19:49:13 -05:00
Mark Dewing 3ad3654e8e Fix Einspline SpinorSet from HDF test under MPI 
The test is only active with complex builds, and the segfault only shows
up when running more than one MPI process.
 2020-01-28 16:32:39 -06:00
Jaron Krogel 7137963a6b nexus: update example and machine reference 2020-01-28 16:15:23 -05:00
Jaron Krogel a543c91b82 nexus: add return values 2020-01-28 15:59:34 -05:00
Jaron Krogel 3930e11c41 allow reconfig via runwhileincorrect input 2020-01-28 15:33:09 -05:00
Jaron Krogel e8ffebd92d nexus: harden boolean rendering 2020-01-28 14:04:38 -05:00
Jaron Krogel 75f9f38ac7 block the user from producing buggy reconfiguration results 2020-01-28 13:39:11 -05:00
Mark Dewing 3b7433f707 Fix for missing bcast specialization. 
Needed in complex builds.  For issue #2246
 2020-01-28 11:46:48 -06:00
Paul R. C. Kent 858d656243
Merge pull request #2252 from ye-luo/fix-restart-cmake 
Fix restart miniapp linking
 2020-01-28 09:18:13 -05:00
Ye Luo da9d13be98 Reduce GCC reorder warning. 2020-01-28 10:41:50 +08:00
Ye Luo 4ee9ca32c4 Fix restart miniapp cmake due to MinimalContainers. 2020-01-28 10:36:39 +08:00
Paul R. C. Kent a6bb6a44e2
Merge pull request #2251 from brtnfld/develop 
Use H5Eset/get_auto version 2 APIs
 2020-01-27 17:34:36 -05:00
M. Scot Breitenfeld a93aedcefd updated from H5Eset/get_auto version 1 to version 2 2020-01-27 14:38:17 -06:00
M. Scot Breitenfeld 5b76ec9364 updated from H5Eset/get_auto version 1 to version 2 2020-01-27 14:26:11 -06:00
Paul R. C. Kent 5d9fcfa844
Merge pull request #2249 from prckent/summitpy3 
Python3 in Summit build scripts
 2020-01-27 12:51:05 -05:00
Paul Kent 65a239f451 Python3 on Summit 2020-01-27 12:01:04 -05:00
Ye Luo 7d0e44ea47
Merge pull request #2242 from PDoakORNL/force_estimator_fix 
Force estimator fix
 2020-01-24 23:49:07 +08:00
Peter Doak 3fab21e571 Merge branch 'force_estimator_fix' of github.com:PDoakORNL/qmcpack into force_estimator_fix 2020-01-24 08:59:08 -05:00
Peter Doak 7f726be913 Revert for cmake issue with int's 2020-01-24 08:56:01 -05:00
Ye Luo 4bc47e31b8
Merge branch 'develop' into force_estimator_fix 2020-01-24 11:26:04 +08:00
Ye Luo 6c69d7d154
Merge pull request #2232 from PDoakORNL/mpi_walker_transmission_fix 
Mpi walker transmission fix
 2020-01-24 11:24:33 +08:00
Ye Luo bd811086f1 Merge remote-tracking branch 'github/develop' into mpi_walker_transmission_fix 2020-01-23 20:16:47 -06:00
Ye Luo 6684ebaced Reduce GNU warnings. 2020-01-23 20:16:22 -06:00
Ye Luo 9d3d66cd25
Merge pull request #2241 from mcbennet/spindens_analyzer 
Nexus: Allow use of `dr` in `SpinDensityAnalyzer`
 2020-01-24 10:15:22 +08:00
Peter Doak dcc05ca7d0 fixing access violations from confusion between this and source ions 
ion references held in so many places as
state is concerning.
 2020-01-23 19:23:28 -05:00
Peter Doak 08c8651770 MAX Properties bumped up significantly. Force estimator adds many 2020-01-23 16:33:50 -05:00
Peter Doak 7e0626f01c Merge branch 'mpi_walker_transmission_fix' of github.com:PDoakORNL/qmcpack into mpi_walker_transmission_fix 2020-01-23 14:51:14 -05:00
Peter Doak 759c925812 return of classic openmp threading for Ham mw_eval 2020-01-23 14:48:29 -05:00
M. Chandler Bennett a072050f14 Nexus: Allow use of `dr` in `SpinDensityAnalyzer` 
Currently, the `SpinDensityAnalyzer` will not accept the case when
the user specifies `dr` rather than `grid`. This PR allows users
to specify either.
 2020-01-23 13:28:04 -05:00
Peter Doak abcf842c27
Merge branch 'develop' into mpi_walker_transmission_fix 2020-01-22 21:41:39 -05:00