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7adc7f02e0
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Stopped working on gaussian bump.
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2017-05-03 11:21:18 -04:00 |
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50c7234f26
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Fix to communication for mpi. Tested, and now working correctly with MPI.
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2017-05-02 09:43:57 -05:00 |
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f58fc9488f
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Fixed neighbor list building that caused error in parallel runs with pair_meam_spline.
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2017-05-01 21:56:19 -05:00 |
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408cc19885
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Fix for seg fault.
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2017-05-01 20:36:09 -05:00 |
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c76d27373e
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Another fix for seg fault in parallel allocation.
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2017-05-01 20:33:07 -05:00 |
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fb08dc09f3
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Small error in elements allocation causing seg. fault for parallel runs; fixed.
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2017-05-01 13:38:37 -05:00 |
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914848433a
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Using correct value for atom->nlocal
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2017-05-01 00:02:57 +02:00 |
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8cc8441367
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Cleanup on pair_meam_spline.cpp
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2017-04-28 14:53:25 -05:00 |
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7d9670bc6c
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Addition of potential, code modifications to incorporate multicomponent spline MEAM in pair_meam_spline.
Backwards compatible with previous version of pair_meam_spline.
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2017-04-28 14:48:34 -05:00 |
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cd435c0c58
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change references from cg_cmm to lj_sdk and from cmm to sdk
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2017-04-26 19:44:25 -04:00 |
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548c589f82
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update the README for USER-CGSDK
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2017-04-26 19:35:54 -04:00 |
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5c7a631988
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rename USER-CG-CMM folder to USER-CGSDK
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2017-04-26 19:29:39 -04:00 |
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3e60f79f1d
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remove cg/cmm style name aliases
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2017-04-26 17:24:25 -04:00 |
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67fced37c8
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Setting molecule COM to 0 after moving atoms
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2017-04-26 20:10:18 +02:00 |
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0565b1df5f
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Fixing auto_sync logic bug in modify_kokkos
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2017-04-26 10:49:20 -06:00 |
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d73d70fa1f
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Adding ubuf union to Kokkos atom_vec styles
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2017-04-26 08:15:42 -06:00 |
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ddc1e4e86e
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detect and refuse to run pair style srp together with fix rigid
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2017-04-25 13:27:20 -04:00 |
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2e1f8b4aef
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make Python::init() method public and remove the now redundant Python::request() method
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2017-04-25 10:21:02 -04:00 |
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958f05a6f3
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Allow requesting Python interpreter without having to define a function just for that
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2017-04-25 01:09:05 -04:00 |
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0ac22e034c
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turn errors from manybody potentials for */tally computes into warnings
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2017-04-22 21:50:27 -04:00 |
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197ce4580b
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avoid division by zero also for ewald/disp
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2017-04-21 17:27:08 -04:00 |
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8f14511831
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avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0.
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2017-04-21 16:46:27 -04:00 |
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4e411364ff
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add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay
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2017-04-21 14:01:38 -04:00 |
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f0681f7e12
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add support for USER-TALLY to pair styles hybrid and hybrid/overlay
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2017-04-20 14:42:01 -04:00 |
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8d390100e0
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update .gitignore and Purge.list for recent changes
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2017-04-18 11:44:23 -04:00 |
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dee3536144
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update VMD molfile plugin headers and move them to lib/molfile (where they belong)
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2017-04-18 11:42:31 -04:00 |
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73c210b665
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Merge branch 'unstable' of https://github.com/ketankhare/lammps into small-fixes-and-updates
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2017-04-18 11:20:23 -04:00 |
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4bad52f30c
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fix typos
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2017-04-17 17:52:06 -04:00 |
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481927ff16
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correct 'thrid' instead of 'third'
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2017-04-17 17:49:49 -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
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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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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
|
patch 11Apr17
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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
|
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
|
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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ccc9367de7
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Merge pull request #442 from akohlmey/small-updates-and-bugfixes
collected small updates and bugfixes
|
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
|
2017-04-11 08:24:06 -06:00 |
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3d3d1061d3
|
README for updated header files from VMD 1.9.3
|
2017-04-10 18:41:36 -04:00 |
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b9177fd6dc
|
Updated to 1.108 from 1.103
|
2017-04-10 18:40:30 -04:00 |
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8051b12ffc
|
Updated to 1.33 from 1.32
|
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
|
2017-04-10 16:38:58 -06:00 |
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