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e04ab51970
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bug fix for new fix shake redezvous comm
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2019-03-25 10:20:32 -06:00 |
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5554deda39
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fixed 2 spelling errors
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2019-03-25 10:07:07 -06:00 |
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de99dc8974
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new output files
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2019-03-25 09:54:28 -06:00 |
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e9384b6b17
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updating output files
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2019-03-25 09:52:16 -06:00 |
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a89a2de9d4
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Removed unnecessary MPI_comm
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2019-03-25 16:45:59 +01:00 |
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b2a7205abe
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re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
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2019-03-25 11:31:23 -04:00 |
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881cc71a44
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Merge branch 'master' into hyper
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2019-03-25 09:21:09 -06:00 |
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83e458af0b
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Cleaning changes 2
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2019-03-25 15:22:20 +01:00 |
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99acb4ac54
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Cleaning changes 1
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2019-03-25 15:00:52 +01:00 |
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111ff4475e
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Pointer moved to reax lists
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2019-03-25 14:18:55 +01:00 |
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414f9b25d1
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cmake: move lmpgitversion generation to build phase
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2019-03-23 08:01:41 -06:00 |
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d5074b39a0
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Merge pull request #57 from ellio167/add-kim-query
Update kim example query and log files
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2019-03-22 21:42:06 -04:00 |
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3464464ea9
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Update kim example query and log files
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2019-03-22 20:20:47 -05:00 |
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22be3bd37e
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fix spelling error and add false positives for spellchecking
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2019-03-22 17:33:16 -04:00 |
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f69173f410
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partial documentation update
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2019-03-22 17:25:03 -04:00 |
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52f9e4a960
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allow overriding the location of the molfile plugin headers with CMake
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2019-03-22 14:11:02 -04:00 |
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e50c269a6b
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add install-python target with suitable error message also when not building a shared library
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2019-03-22 12:51:57 -04:00 |
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04f999fdd6
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add install-python target to CMake build system. decouple python module install from python package
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2019-03-22 12:35:21 -04:00 |
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817a851a30
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adapt master makefile to refactored python module installer script
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2019-03-22 12:01:59 -04:00 |
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0f030acc59
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refactoring python module installer script to be (more) platform neutral and compatible with conventional make and CMake builds
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2019-03-22 11:59:15 -04:00 |
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cd6b23d104
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explicitly request OpenCL version 1.2 compatibility when compiling GPU package kernels for OpenCL
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2019-03-22 09:50:31 -04:00 |
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75d63df4e0
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fix small memory leak in pair style hybrid when reading restarts
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2019-03-22 05:41:32 -04:00 |
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8916aeb36d
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update for README to USER-SMTBQ with up-to-date maintainer e-mails
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2019-03-22 05:25:14 -04:00 |
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b975d59d9f
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make use of copymode flag in pair style destructors consistent
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2019-03-22 05:15:02 -04:00 |
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8f90d6c6d0
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must bracket 'memory->destroy()' calls in destructor with 'if (allocated)'
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2019-03-22 04:55:13 -04:00 |
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1e8ccb1774
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initialize setflag and cutsq pointers to NULL, so they are not accessed uninitialized by accident
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2019-03-22 04:54:06 -04:00 |
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76b9c0049d
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Merge pull request #1359 from martok/dynamical-matrix
Updates and bugfixes to the dynamical_matrix command
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2019-03-20 21:34:34 -04:00 |
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86810c2d7c
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Commit2 JT 031919
- correct error in fix_precession_spin
- only the sign of the force needed a correction
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2019-03-19 22:44:26 -06:00 |
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a508f1de6c
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Commit JT 031919
- correct. error in fix_prec_spin
- added min_post_force in fix_prec_spin
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2019-03-19 22:30:44 -06:00 |
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2dbc2c5916
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fix spelling issues in documentation and some minor clarification
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2019-03-19 16:04:53 -04:00 |
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1c3e3ce548
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add kim_query command to commands list
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2019-03-19 15:57:19 -04:00 |
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fed48427be
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update lib/kim/Install.py to support md5 checksum. update CMake support as needed
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2019-03-19 15:48:03 -04:00 |
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38c373a0e4
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integrate new kim_query command into the documentation environment
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2019-03-19 15:42:35 -04:00 |
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741a7fe630
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final touches to support compiling with libcurl transparently
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2019-03-19 15:40:49 -04:00 |
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7a8bb5baaf
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come code cleanup and refactoring
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2019-03-19 15:33:53 -04:00 |
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02b800a3bb
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add template for new kim_query command
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2019-03-19 15:33:48 -04:00 |
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a626efbca0
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Merge pull request #1370 from akohlmey/write-data-for-dihedrals-fixes
Enable write_data for more dihedral styles and related corrections
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2019-03-19 13:55:15 -04:00 |
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487671c46b
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enable write_data functionality for more dihedral styles
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2019-03-19 12:10:30 -04:00 |
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e87e215bcc
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enable and correct write_data output for dihedral style spherical
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2019-03-19 12:02:25 -04:00 |
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c0c61268ee
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store only dihedral style info in restart, no coeffs
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2019-03-19 11:56:23 -04:00 |
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cf8bee9b46
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remove unused and redundant data elements. no write_data support for tables.
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2019-03-19 11:43:29 -04:00 |
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ac20d1ab41
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fix corner-case issue with hyper communication, also timer
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2019-03-18 09:52:16 -06:00 |
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2bac365081
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support old style PDF build for new pair style granular
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2019-03-15 15:51:08 -04:00 |
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a7a1fd4ee5
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remove reference to USER-OMP version of fix wall/gran
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2019-03-15 15:50:44 -04:00 |
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4cd0ea61f2
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change source code format style to be more like other LAMMPS sources
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2019-03-15 15:33:15 -04:00 |
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05a5ecd4d4
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silence compiler warnings about unused parameters
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2019-03-15 15:24:41 -04:00 |
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27510f313c
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change formatting to closer resemble LAMMPS common source code format style
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2019-03-15 15:24:16 -04:00 |
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d278cfe230
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remove pointless recursive self-include
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2019-03-15 15:10:44 -04:00 |
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b6459b3f74
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Merge branch 'master' into gran_mods
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2019-03-15 14:30:36 -04:00 |
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28607f156e
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use C++ style include headers for accessing C library functions
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2019-03-15 14:25:14 -04:00 |
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