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c9bc141335
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remove doc text explaining restrictions that are lifted with the changes in this branch
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2017-04-14 12:57:35 -04:00 |
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3cbf4f3b58
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correct logic bug in else branch of the conditional
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2017-04-14 11:57:53 -04:00 |
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6c2dd7ebb1
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pass the name of the python interpreter compatible with the python package to 'make install-python'
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2017-04-14 11:44:36 -04:00 |
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d3187b22c4
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restore lost change to PYTHON/Install.sh
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2017-04-13 18:11:57 -04:00 |
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2f32fb7f8b
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patch 13Apr17
patch_13Apr2017
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2017-04-13 11:19:48 -06:00 |
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e6f30ebc9c
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Merge remote-tracking branch 'origin/master' into python_refactoring
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2017-04-12 20:26:57 -04:00 |
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cb867ea91d
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Merge pull request #450 from rbberger/python_destruction_fix
Prevent segfault if Python was never initialized
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2017-04-12 13:58:23 -06:00 |
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961096f9df
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Prevent segfault if Python was never initialized
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2017-04-12 11:17:15 -04:00 |
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3fa9f0a27b
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Delete python_wrapper.h
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2017-04-11 21:51:21 -04:00 |
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05d7bc556f
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Initialize Python interpreter in PythonImpl constructor
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2017-04-11 21:46:33 -04:00 |
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2d8bce78a6
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Refactor PYTHON package and wrapper classes
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2017-04-11 21:22:30 -04:00 |
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9a027a01da
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Add Python 3 compatibility to PYTHON package
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2017-04-11 20:24:42 -04:00 |
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ca4619e227
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Fix format issue in pair_exp6_rx_kokkos
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2017-04-11 09:14:21 -06:00 |
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6c0b691882
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Removing more memory churn in pair_exp6_rx_kokkos
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2017-04-11 09:12:46 -06:00 |
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4da8c1c4e2
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patch 11Apr17
patch_11Apr2017
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2017-04-11 09:00:37 -06:00 |
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49dd9449b8
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fix gcmc updates from Aidan, trimming of output for replica commands
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2017-04-11 08:35:09 -06:00 |
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76fd936972
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Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword
User manifold fix every keyword
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2017-04-11 08:27:53 -06:00 |
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06cebb9fb4
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Merge pull request #445 from Pakketeretet2/extract_for_bond
Extract for bond
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2017-04-11 08:27:31 -06:00 |
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b9d844ca8d
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Merge pull request #444 from ohenrich/user-cgdna
Minor updates to docu of USER-CGDNA package
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2017-04-11 08:25:09 -06:00 |
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ccc9367de7
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Merge pull request #442 from akohlmey/small-updates-and-bugfixes
collected small updates and bugfixes
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2017-04-11 08:24:32 -06:00 |
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4c4a3fe5d1
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Merge pull request #439 from rbberger/python_mixed_use_support
Support mixed Python use by honoring Python GIL
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2017-04-11 08:24:06 -06:00 |
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84ea8a79e6
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correct link for dispersion parameter how-to and reformat
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2017-04-10 20:43:24 -04:00 |
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3d3d1061d3
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README for updated header files from VMD 1.9.3
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2017-04-10 18:41:36 -04:00 |
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b9177fd6dc
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Updated to 1.108 from 1.103
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2017-04-10 18:40:30 -04:00 |
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8051b12ffc
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Updated to 1.33 from 1.32
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2017-04-10 18:39:37 -04:00 |
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035d0a80d7
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Reducing memory churn in pair_exp6_rx_kokkos
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2017-04-10 16:38:58 -06:00 |
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f19f558220
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Removed changed bond_harmonic from wrong position.
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2017-04-10 10:06:03 -04:00 |
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1ad7d856fe
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Added forgotten #include string to bond_harmonic.cpp
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2017-04-10 09:57:54 -04:00 |
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d6357420ae
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propagate global package installation bugfix to explicit package scripts
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2017-04-07 15:29:56 -04:00 |
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62b9fa22b8
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when computing only rotational temperature, we must not subtract the default n-dim extra DOFs
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2017-04-07 15:11:26 -04:00 |
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1725832b6c
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address issue where uninstalling an empty package will erase all code in src
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2017-04-06 11:08:57 -04:00 |
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178af2ec9e
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USER-DPD Kokkos: use a parallel_for() to build the ghosts workplan for SSA
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2017-04-06 03:53:57 -04:00 |
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9e272cb393
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USER-DPD Kokkos: use a parallel_for() to build the locals workplan for SSA
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2017-04-06 02:31:45 -04:00 |
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ad5481831f
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Merge branch 'USER-DPD_GBhacks' into USER-DPD_GBhacks_ssa_mem as of patch 31March17
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2017-04-05 16:38:44 -04:00 |
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456926a321
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Merge branch 'USER-DPD_kokkos' into USER-DPD_GBhacks as of patch 31March17
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2017-04-05 16:18:39 -04:00 |
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bceaa57614
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Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17
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2017-04-05 15:05:47 -04:00 |
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4d4b6f66b7
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Changing default gb/test to on
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2017-04-05 11:42:25 -06:00 |
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874944f2ec
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Made fix adapt support bond harmonic.
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2017-04-04 19:37:17 -04:00 |
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497a5d88af
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Merge branch 'master' into user-cgdna
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2017-04-04 20:03:57 +01:00 |
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8993daaa31
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Minor update to docu
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2017-04-04 19:54:22 +01:00 |
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e190eb15f5
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remove debug printf
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2017-04-04 17:54:33 +00:00 |
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b6bc33bac6
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Merge branch 'user_manifold_fix' into user-manifold-fix-every-keyword
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2017-04-04 13:31:22 -04:00 |
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03a6f5237f
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Made every keyword for user-manifold work as advertised.
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2017-04-04 13:30:49 -04:00 |
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28e86917a0
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Made fix adapt work with bond_harmonic.
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2017-04-04 12:35:26 -04:00 |
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aedd7c57f3
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Reset atom map values from restart file
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2017-04-03 16:42:18 -06:00 |
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6f1bbd3cec
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protect fix ave/histo from segfaulting on non-existing computes, fixes or variables
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2017-04-03 18:08:15 -04:00 |
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2b2f3bd57c
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USER-DPD Kokkos: #ifdef DEBUG_SSA_BUILD_LOCALS the new debug output
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2017-04-02 00:07:24 -04:00 |
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c4c3d490c7
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USER-DPD Kokkos: preflight storage needed for SSA threaded neigh list build
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2017-04-01 23:52:14 -04:00 |
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e0021a3ff5
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USER-DPD Kokkos: preflight SSA neigh list workplan to reduce allocated storage
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2017-04-01 14:41:52 -04:00 |
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ac4c35ce8d
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USER-DPD Kokkos: more WIP on preflighting SSA neighbor list build, with debugging
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2017-04-01 13:45:29 -04:00 |
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