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eab939af23
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add a note about the lack of stress/atom in USER-INTEL to the manual
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2019-03-28 12:47:06 -04:00 |
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16f66dc561
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error out when per-atom stress is requested for bonded interactions with USER-INTEL
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2019-03-28 12:38:41 -04:00 |
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61483da58b
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error out when per-atom stress is requested
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2019-03-28 12:25:40 -04:00 |
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28a6dcd1c3
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Merge pull request #1384 from lammps/rendezvous2
second attempt at adding rendezvous protocol for some to some communication.
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2019-03-27 17:44:16 -04:00 |
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2ad9355140
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Merge pull request #1383 from akohlmey/final-changes-for-patch
Several small changes and tweaks for patch release
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2019-03-27 17:00:56 -04:00 |
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e63d2cee87
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Merge pull request #1375 from akohlmey/install-python-for-cmake
Refactor python module installer and add install-python target to CMake
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2019-03-27 16:47:25 -04:00 |
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b685a0a7b8
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need to use fabs() when computing deltas when checking image flags for consistency
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2019-03-27 15:47:14 -04:00 |
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c4fd658e9d
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rename micelle-rigid to micelle.rigid
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2019-03-27 11:07:14 -04:00 |
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8a384df5c3
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use utils::strmatch() instead of strncmp()
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2019-03-27 06:19:42 -04:00 |
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8ba1d76055
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some dead code removal and more whitespace cleanup
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2019-03-27 05:38:41 -04:00 |
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03e86c4d17
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update python module installation instructions
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2019-03-26 22:49:21 -04:00 |
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9d22f82ba7
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update PyLAMMPS documentation/tutorial for CMake and the refactored installation process
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2019-03-26 22:42:09 -04:00 |
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3867972ae8
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make PYTHON_INSTDIR a cached variable and implement changes suggested by @junghans
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2019-03-26 22:08:53 -04:00 |
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77e323d28c
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prefix option in install.py not needed
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2019-03-26 21:55:07 -04:00 |
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1926c95625
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correct micelle data file without overwriting the molecule ids
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2019-03-26 19:08:58 -04:00 |
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b6b0d0b30e
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minor whitespace cleanup commit to retrigger PR tests on github
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2019-03-26 16:43:09 -04:00 |
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dbd458e9e3
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update micelle example with corrected data file and rigid body input
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2019-03-26 16:35:35 -04:00 |
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5a6a8a9e57
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Merge pull request #1379 from lammps/hyper
Hyper-dynamics update
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2019-03-26 16:30:37 -04:00 |
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07a6749ddc
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install LAMMPS python module with either install-python or install target if prerequisites are given
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2019-03-26 16:00:48 -04:00 |
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26b90727b3
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whitespace cleanup
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2019-03-26 13:26:09 -04:00 |
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cf349633f7
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cosmetic changes
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2019-03-26 13:09:49 -04:00 |
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efad31f474
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bug fixes to added rendezvous algorithms
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2019-03-26 10:09:16 -06:00 |
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e2e4fe2cf7
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Merge pull request #1380 from julient31/minimizer_spin
Add a spin minimizer in the SPIN package
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2019-03-26 11:52:21 -04:00 |
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89bc79f657
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Merge pull request #1382 from lammps/revert-1238-rendezvous
Revert "Rendezvous"
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2019-03-26 11:51:27 -04:00 |
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fff28a8666
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remove trailing whitespace
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2019-03-26 11:17:21 -04:00 |
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1266b866e0
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add some degree of endian detection to hashlittle.cpp
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2019-03-26 11:01:39 -04:00 |
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1ca0c78a2e
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turn off diagnostic output for rendezvous op
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2019-03-26 11:01:39 -04:00 |
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0bf6b91576
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bug fix for new fix shake redezvous comm
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2019-03-26 11:01:39 -04:00 |
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62045a9c52
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cleanup up rendezvous diagnostic output
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2019-03-26 11:01:38 -04:00 |
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bbe6c9bb63
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added diagnostic info for memory and balance info
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2019-03-26 11:01:38 -04:00 |
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fc002e30d3
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added rendezvous via all2all
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2019-03-26 11:01:38 -04:00 |
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981f12ebeb
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fix a small memory leak in SHAKE setup
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2019-03-26 11:01:38 -04:00 |
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b370a61b60
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added rendezvous alg to fix shake
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2019-03-26 11:01:38 -04:00 |
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a3a16acead
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propagate rendezvous changes to fix rigid/small
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2019-03-26 11:01:38 -04:00 |
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17817fc290
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less comm version of special bonds rendezvous
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2019-03-26 11:01:38 -04:00 |
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3f9d59294e
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replace STL map with atom->map in special, better code comments
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2019-03-26 11:01:37 -04:00 |
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9912c44413
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rendevous comm option for special bonds and fix rigid/small
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2019-03-26 11:01:33 -04:00 |
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d7a2949d1a
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Revert "Rendezvous"
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2019-03-25 21:30:48 -04:00 |
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6e7f13e6f9
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Merge branch 'kim_query' of https://github.com/ellio167/lammps into final-changes-for-patch
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2019-03-25 21:19:23 -04:00 |
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4e74ccbbbe
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restore building developer pdf before manual pdf
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2019-03-25 21:18:17 -04:00 |
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b0a07f189c
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must use top-level dir to get the correct modified status
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2019-03-25 21:18:17 -04:00 |
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19d25203ad
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add min_style spin to commands overview
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2019-03-25 21:05:13 -04:00 |
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82d646cede
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print warning about missing fix nve/spin only on MPI rank 0
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2019-03-25 20:59:22 -04:00 |
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7b3f952990
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whitespace cleanup and dead code removal
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2019-03-25 20:50:39 -04:00 |
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36b645d238
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add min_spin page to toclist
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2019-03-25 20:46:42 -04:00 |
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b8c4e09b27
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Put #ifdef around #include "curl/curl.h" in kim_query.cpp
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2019-03-25 19:14:08 -05:00 |
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81a4d293db
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Commit4 JT 032519
- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly
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2019-03-25 15:43:58 -06:00 |
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cb92bccdff
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Merge pull request #1238 from lammps/rendezvous
Implement rendezvous protocol for more efficient communication setup for large number of MPI ranks
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2019-03-25 17:20:00 -04:00 |
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0edb82eb5e
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update format
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2019-03-25 17:14:58 -04:00 |
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b0a741fc58
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add support for --prefix to python module installer
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2019-03-25 16:51:35 -04:00 |
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