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16905 Commits

Author SHA1 Message Date
Axel Kohlmeyer 6e7f13e6f9
Merge branch 'kim_query' of https://github.com/ellio167/lammps into final-changes-for-patch 2019-03-25 21:19:23 -04:00
Axel Kohlmeyer 4e74ccbbbe
restore building developer pdf before manual pdf 2019-03-25 21:18:17 -04:00
Axel Kohlmeyer b0a07f189c
must use top-level dir to get the correct modified status 2019-03-25 21:18:17 -04:00
Axel Kohlmeyer 19d25203ad
add min_style spin to commands overview 2019-03-25 21:05:13 -04:00
Axel Kohlmeyer 82d646cede
print warning about missing fix nve/spin only on MPI rank 0 2019-03-25 20:59:22 -04:00
Axel Kohlmeyer 7b3f952990
whitespace cleanup and dead code removal 2019-03-25 20:50:39 -04:00
Axel Kohlmeyer 36b645d238
add min_spin page to toclist 2019-03-25 20:46:42 -04:00
Ryan S. Elliott b8c4e09b27 Put #ifdef around #include "curl/curl.h" in kim_query.cpp 2019-03-25 19:14:08 -05:00
julient31 81a4d293db Commit4 JT 032519 
- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly
 2019-03-25 15:43:58 -06:00
Axel Kohlmeyer cb92bccdff
Merge pull request #1238 from lammps/rendezvous 
Implement rendezvous protocol for more efficient communication setup for large number of MPI ranks
 2019-03-25 17:20:00 -04:00
Axel Kohlmeyer 0edb82eb5e
update format 2019-03-25 17:14:58 -04:00
Axel Kohlmeyer b0a741fc58
add support for --prefix to python module installer 2019-03-25 16:51:35 -04:00
julient31 30be5e94d9 Commit3 JT 032519 
- updated the README file
- updated examples/SPIN/spinmin/
 2019-03-25 14:22:16 -06:00
julient31 7a00997a14 Commit2 JT 032519 
- added equations for documentation
- updated examples (not calling fix nve/spin)
- replaced error message by warning in all pair/spin
 2019-03-25 14:03:28 -06:00
julient31 a726362888 Commit JT 032519 
- adding all min files into new branch
- preparing branch for pull request of spin minimizer
 2019-03-25 12:57:42 -06:00
Axel Kohlmeyer 3e8c1c801b
add some degree of endian detection to hashlittle.cpp 2019-03-25 14:03:29 -04:00
Axel Kohlmeyer 2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes 
Collected small changes for the next patch release
 2019-03-25 13:15:45 -04:00
Axel Kohlmeyer 5d54e888d5
Merge pull request #1371 from akohlmey/add-kim-query 
Add kim_query command to KIM package
 2019-03-25 13:15:20 -04:00
Axel Kohlmeyer 1bd47f0318
Merge pull request #1365 from martok/meamc-evclear 
Consolidate clearing of eflags and vflags
 2019-03-25 13:14:59 -04:00
Axel Kohlmeyer b055837f49
Merge pull request #1372 from julient31/minprec_spin 
Add min_post_force in fix_precession_spin
 2019-03-25 13:14:46 -04:00
Axel Kohlmeyer 34d1ed9b54
Merge pull request #1376 from junghans/cmake_gitversion 
cmake: move lmpgitversion generation to build phase
 2019-03-25 13:14:30 -04:00
Steve Plimpton ab748ffe48 turn off diagnostic output for rendezvous op 2019-03-25 10:29:06 -06:00
Axel Kohlmeyer a20d58312d
add missing convesion to fractional coordinates and back for enforced PBC dumps of triclinic cells 2019-03-25 12:25:50 -04:00
Steve Plimpton e04ab51970 bug fix for new fix shake redezvous comm 2019-03-25 10:20:32 -06:00
Steve Plimpton 5554deda39 fixed 2 spelling errors 2019-03-25 10:07:07 -06:00
Steve Plimpton de99dc8974 new output files 2019-03-25 09:54:28 -06:00
Steve Plimpton e9384b6b17 updating output files 2019-03-25 09:52:16 -06:00
Axel Kohlmeyer b2a7205abe
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp 2019-03-25 11:31:23 -04:00
Steve Plimpton 881cc71a44 Merge branch 'master' into hyper 2019-03-25 09:21:09 -06:00
Christoph Junghans 414f9b25d1 cmake: move lmpgitversion generation to build phase 2019-03-23 08:01:41 -06:00
Axel Kohlmeyer d5074b39a0
Merge pull request #57 from ellio167/add-kim-query 
Update kim example query and log files
 2019-03-22 21:42:06 -04:00
Ryan S. Elliott 3464464ea9 Update kim example query and log files 2019-03-22 20:20:47 -05:00
Axel Kohlmeyer 22be3bd37e
fix spelling error and add false positives for spellchecking 2019-03-22 17:33:16 -04:00
Axel Kohlmeyer f69173f410
partial documentation update 2019-03-22 17:25:03 -04:00
Axel Kohlmeyer 52f9e4a960
allow overriding the location of the molfile plugin headers with CMake 2019-03-22 14:11:02 -04:00
Axel Kohlmeyer e50c269a6b
add install-python target with suitable error message also when not building a shared library 2019-03-22 12:51:57 -04:00
Axel Kohlmeyer 04f999fdd6
add install-python target to CMake build system. decouple python module install from python package 2019-03-22 12:35:21 -04:00
Axel Kohlmeyer 817a851a30
adapt master makefile to refactored python module installer script 2019-03-22 12:01:59 -04:00
Axel Kohlmeyer 0f030acc59
refactoring python module installer script to be (more) platform neutral and compatible with conventional make and CMake builds 2019-03-22 11:59:15 -04:00
Axel Kohlmeyer cd6b23d104
explicitly request OpenCL version 1.2 compatibility when compiling GPU package kernels for OpenCL 2019-03-22 09:50:31 -04:00
Axel Kohlmeyer 75d63df4e0
fix small memory leak in pair style hybrid when reading restarts 2019-03-22 05:41:32 -04:00
Axel Kohlmeyer 8916aeb36d
update for README to USER-SMTBQ with up-to-date maintainer e-mails 2019-03-22 05:25:14 -04:00
Axel Kohlmeyer b975d59d9f
make use of copymode flag in pair style destructors consistent 2019-03-22 05:15:02 -04:00
Axel Kohlmeyer 8f90d6c6d0
must bracket 'memory->destroy()' calls in destructor with 'if (allocated)' 2019-03-22 04:55:13 -04:00
Axel Kohlmeyer 1e8ccb1774
initialize setflag and cutsq pointers to NULL, so they are not accessed uninitialized by accident 2019-03-22 04:54:06 -04:00
Axel Kohlmeyer 76b9c0049d
Merge pull request #1359 from martok/dynamical-matrix 
Updates and bugfixes to the dynamical_matrix command
 2019-03-20 21:34:34 -04:00
julient31 86810c2d7c Commit2 JT 031919 
- correct error in fix_precession_spin
- only the sign of the force needed a correction
 2019-03-19 22:44:26 -06:00
julient31 a508f1de6c Commit JT 031919 
- correct. error in fix_prec_spin
- added min_post_force in fix_prec_spin
 2019-03-19 22:30:44 -06:00
Axel Kohlmeyer 2dbc2c5916
fix spelling issues in documentation and some minor clarification 2019-03-19 16:04:53 -04:00
Axel Kohlmeyer 1c3e3ce548
add kim_query command to commands list 2019-03-19 15:57:19 -04:00