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e7e2d2323b
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Feb2021 GPU Package Update - GPU Package Files
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2021-02-15 08:20:50 -08:00 |
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16004e8f45
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Merge pull request #2587 from akohlmey/next-patch-version
Step version strings for next patch release
patch_10Feb2021
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2021-02-10 21:30:20 -05:00 |
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8eb79cf329
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Merge pull request #2596 from lammps/create-bonds-bugs
fix issues with multiple uses of create_bonds command
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2021-02-10 20:35:55 -05:00 |
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5c415a1ba3
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use neighbor->nrequest to be safer, since neighbor->nlist may be larger
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2021-02-10 20:14:19 -05:00 |
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697f82c145
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whitespace
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2021-02-10 18:40:25 -05:00 |
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cb7e68644f
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fix issues with multiple uses of create_bonds command
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2021-02-10 16:21:25 -07:00 |
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11d99d9513
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Merge pull request #2545 from akohlmey/citation-refactor
Refactor citation handling in LAMMPS
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2021-02-10 18:19:21 -05:00 |
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f8a5991416
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rearrange output a little bit
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2021-02-10 17:43:18 -05:00 |
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6adcb4f5b9
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Merge pull request #2594 from lammps/voigt-doc
Voigt documentation
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2021-02-10 15:08:11 -05:00 |
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95a4ac157b
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update a few more comments
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2021-02-10 14:27:17 -05:00 |
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006de01c05
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update false positives list for spell checking
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2021-02-10 12:20:04 -05:00 |
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6c1f1df7e2
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Merge pull request #2592 from akohlmey/fix-python-issues
Fix a few python module/interface issues with python2.x
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2021-02-10 12:02:19 -05:00 |
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5fecd9ed72
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more Voigt clarifications
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2021-02-10 09:58:53 -07:00 |
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761527e563
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clarified Voigt ordering and non-Voigt ordering for virial[6]
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2021-02-10 09:55:28 -07:00 |
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11341a5b66
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enforce documented Python version requirement for MLIAP with Python
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2021-02-10 08:57:14 -05:00 |
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bbb355b1f5
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check error status of calls to Python and if they failed print error and terminate
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2021-02-10 00:29:39 -05:00 |
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71139ffc9c
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change version strings to 10 Feb 2021
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2021-02-09 21:34:08 -05:00 |
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2dd3b368cd
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do not install mliap python support for python 2.x
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2021-02-09 20:57:08 -05:00 |
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fff1c0c9a7
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rename numpy.py to numpy_wrapper.py to avoid lookup conflicts with python2.7
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2021-02-09 20:56:33 -05:00 |
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2beef8580a
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Merge pull request #2589 from akohlmey/check-python-version-match
Add version check for liblammps vs. python module
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2021-02-09 16:22:20 -05:00 |
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cc8d435502
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Merge pull request #2591 from akohlmey/collected-small-changes
Correct some inconsistencies
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2021-02-09 15:09:12 -05:00 |
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903433d9dd
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use datetime module to convert string date to numeric date
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2021-02-09 14:22:37 -05:00 |
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62a152e4a2
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get version number from package version instead of rewriting the __init__.py file
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2021-02-09 14:13:18 -05:00 |
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e7bcd1ea43
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must purge python/build folder so we don't inherit outdated files
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2021-02-09 14:12:43 -05:00 |
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f92e07185b
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initialize arrays for per-level gridcomm buffers to NULL
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2021-02-09 13:21:04 -05:00 |
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418135667f
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address a whole bunch of spelling issues that suddenly popped up.
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2021-02-09 12:38:46 -05:00 |
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653c296246
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document __version__ module member and version check
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2021-02-09 12:29:14 -05:00 |
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65affd6f12
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Merge branch 'master' into check-python-version-match
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2021-02-09 11:44:29 -05:00 |
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e706f75d17
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fix permissions
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2021-02-09 11:44:26 -05:00 |
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5646714470
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update example inputs and logfile for fix_modify energy yes/no changes, where needed
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2021-02-09 11:01:34 -05:00 |
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d26c744e54
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should use ev_init() not ev_setup()
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2021-02-09 09:17:08 -05:00 |
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b53b993c68
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recover in-place usage by defaulting to version 0 and changing it back after installation
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2021-02-09 02:12:37 -05:00 |
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09edb26101
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Merge pull request #2586 from akohlmey/collected-small-changes
Final small changes and bugfixes for the patch release.
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2021-02-09 01:10:51 -05:00 |
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86b3e8ba2a
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fix permisssions
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2021-02-09 00:52:17 -05:00 |
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7f338a17af
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fix whitespace
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2021-02-09 00:42:30 -05:00 |
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2d1f9646a3
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update src/.gitignore
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2021-02-09 00:40:55 -05:00 |
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7826b58f73
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add check to lammps python module to check consistent versions between module and shared library
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2021-02-09 00:38:17 -05:00 |
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1b48ac0eaf
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Merge branch 'master' into collected-small-changes
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2021-02-08 22:46:21 -05:00 |
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db26902393
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Merge pull request #2560 from lammps/thermo-energy
Standardize fix contributions to energy and virial, remove THERMO_ENERGY mask
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2021-02-08 22:45:23 -05:00 |
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d2b3677d6f
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whitespace fixes
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2021-02-08 21:45:58 -05:00 |
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11866dfcb4
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avoid segfault when accessing fix compute data before the fix is initialized
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2021-02-08 21:20:25 -05:00 |
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82dc03ab3d
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update examples and log files for cases affected by the fix_modify changes
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2021-02-08 21:17:52 -05:00 |
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6f08e81bf8
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don't access uninitialized data and avoid shadowing a class member variable
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2021-02-08 20:19:22 -05:00 |
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5e55ab0e9b
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silence compiler warnings
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2021-02-08 20:19:01 -05:00 |
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72ce5c6238
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Merge branch 'thermo-energy' of github.com:lammps/lammps into thermo-energy
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2021-02-08 20:04:46 -05:00 |
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a6aabc0a93
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fix typo
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2021-02-08 20:03:13 -05:00 |
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56ae498814
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reduce memory leakage in kspace style msm
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2021-02-08 17:27:54 -05:00 |
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c5bb414c37
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remove dead code
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2021-02-08 17:26:39 -05:00 |
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0797d15219
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Merge branch 'thermo-energy' of github.com:lammps/lammps into thermo-energy
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2021-02-08 14:15:00 -07:00 |
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6909cf9dd5
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Uncomment Kokkos code
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2021-02-08 14:14:38 -07:00 |
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