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17066 Commits

Author SHA1 Message Date
Axel Kohlmeyer 930748f6f2
change neb/spin class names to better match the conventions used in the rest of LAMMPS 2019-04-27 13:16:37 -04:00
Axel Kohlmeyer 6fc2bda01c
some whitespace cleanup 2019-04-27 07:52:25 -04:00
julient31 16fd5904ed Commit2 JT 042519 
- slight correction in doc/src/command_list.txt
 2019-04-25 09:31:57 -06:00
julient31 7c3f619e13 Commit JT 042519 
- moved examples/SPIN/gneb/interpolate/ toward
tools/spin/interpolate/gneb
- added gneb in the command files in doc/src
- modified the error messages in neb_spin.h/cpp
 2019-04-25 09:18:33 -06:00
julient31 b8ae466999 Commit4 JT 040819 
- added unknown names/acronyms in doc/utils/sphinx-config/false_positives.txt
 2019-04-08 14:00:49 -06:00
julient31 814b9b9378 Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin 2019-04-08 11:26:48 -06:00
julient31 1501e9ba8a Commit3 JT 040819 
- README and interpolate.c for in examples/SPIN/gneb/interpolate/
 2019-04-08 11:22:02 -06:00
julient31 57247142d2 Commit2 JT 040819 
- finished doc (compiled and spell check)
- compiled with -Wall -Wextra, unused var. removed
 2019-04-08 11:08:06 -06:00
Axel Kohlmeyer 898860328b
Merge pull request #1416 from akohlmey/collected-small-changes 
More collected small changes and bug fixes for next patch release
 2019-04-08 10:42:10 -04:00
julient31 fcb4b75589 Commit JT 040819 
- improved documentation neb/spin
 2019-04-08 07:24:18 -06:00
Axel Kohlmeyer cb559659f8
write a full-fledged LAMMPS manpage. 2019-04-07 10:35:00 -04:00
Axel Kohlmeyer 5c5b57be5a
minor tweaks 2019-04-07 10:34:25 -04:00
Axel Kohlmeyer 8c4a497af4
set default to automatically download scafacos lib if not found 2019-04-07 06:10:39 -04:00
Axel Kohlmeyer e57c4c60bd
fix spelling issue 2019-04-07 05:59:28 -04:00
Axel Kohlmeyer 13cf357f66
document in README, that msi2lmp is now build alongside LAMMPS 2019-04-07 00:47:10 -04:00
Axel Kohlmeyer 6f7b3643ef
document clang/clang++ preset with settings for MPI and OpenMP 2019-04-07 00:46:43 -04:00
Axel Kohlmeyer e57e4a730b
more packages with default-to-download-if-lib-not-found 2019-04-07 00:45:57 -04:00
Axel Kohlmeyer b40c4d1641
update version number and some reformatting of the LAMMPS manpage 2019-04-06 23:45:01 -04:00
Axel Kohlmeyer 1dd21e6e0c
make downloaded LATTE library use the same BLAS/LAPACK as LAMMPS 2019-04-06 23:44:27 -04:00
Axel Kohlmeyer a6c9a782a4
add manpage for msi2lmp 2019-04-06 23:41:48 -04:00
Axel Kohlmeyer 3b43fc3ea7
install msi2lmp force field files and set environment variable, so they can be found automatically 2019-04-06 20:41:00 -04:00
Axel Kohlmeyer 0d8d8dc0da
Merge branch 'master' into collected-small-changes 2019-04-06 19:52:39 -04:00
Axel Kohlmeyer ce1040a103
Merge pull request #1414 from oywg11/github-tutorial-update 
fix two bugs in potential #839
 2019-04-06 19:44:11 -04:00
Axel Kohlmeyer b25657c67b
trigger download by default if not found for LATTE package/library 2019-04-06 17:49:56 -04:00
Axel Kohlmeyer 494e76da7d
add false positive 2019-04-06 17:29:04 -04:00
Axel Kohlmeyer cb398bd026
silence some more compiler warnings 2019-04-06 17:23:37 -04:00
Axel Kohlmeyer 72b69783de
add download-default-if-not-found logic to voro++ library for VORONOI package 2019-04-06 17:17:17 -04:00
Axel Kohlmeyer 8c02ce7302
silence some compiler warnings 2019-04-06 17:03:40 -04:00
Axel Kohlmeyer f98aed419c
document the 'maxelt' define in pair style meam/c and how to change it 2019-04-06 17:03:24 -04:00
Axel Kohlmeyer 86f4080b71
some dead code removal in pair style kim. 2019-04-06 16:48:29 -04:00
Axel Kohlmeyer 59a4d42231
make default CMake setting for DOWNLOAD_KIM depend on whether the KIM API is found or not 2019-04-06 16:47:48 -04:00
Axel Kohlmeyer e8289b0024
Merge branch 'find-kim-fix' of https://github.com/ellio167/lammps into collected-small-changes 2019-04-06 16:28:48 -04:00
Axel Kohlmeyer 3070a11041
guard against extracting too many elements from the MEAM library into the statically sized arrays 
this will abort with a meaningful error message and people can fix up their LAMMPS binary as needed.
 2019-04-06 16:23:10 -04:00
Ryan S. Elliott 47b7437976 Have FindKIM-API.cmake work in QUIET mode 2019-04-06 15:08:15 -05:00
Ryan S. Elliott 6643a4ec92 Fixup FindKIM-API.cmake and clean up some v2 remnants 2019-04-06 14:20:21 -05:00
Axel Kohlmeyer cb27d03c79
stop with error message when computing per-atom stress for reax/c/omp 2019-04-06 11:27:04 -04:00
Axel Kohlmeyer 8683e1ebf8
revert ineffective changes 2019-04-06 11:24:59 -04:00
Axel Kohlmeyer d6a12f6c3e
roll back ineffective changes and add zeroing of allocated storage 2019-04-06 11:22:22 -04:00
Axel Kohlmeyer efa8c8d58b
sanitize file pointer access handling 2019-04-06 11:21:43 -04:00
Axel Kohlmeyer bcb6e1be4f
disable fdotr for virial also for regular pair style reax/c 2019-04-06 09:45:19 -04:00
Axel Kohlmeyer bca7364ba3
disallow using fdotr for computing virial contributions with reax/c/omp 2019-04-06 09:21:50 -04:00
Axel Kohlmeyer 9334c72c04
clang can be installed supporting OpenMP without having omp.h installed: add check 2019-04-06 08:59:06 -04:00
oywg11 e629733d0b change error-all to error-one 2019-04-06 10:26:56 +03:00
Axel Kohlmeyer f10534a721
add code to build msi2lmp with CMake 2019-04-05 23:56:23 -04:00
Axel Kohlmeyer de0938da39
avoid segfault when catching command line flag errors with EXCEPTIONS enabled 2019-04-05 23:24:43 -04:00
julient31 f8018a8bba Commit2 JT 040519 
- added angle in doc
- improved doc neb/spin
 2019-04-05 16:44:23 -06:00
Axel Kohlmeyer 3d7a4fb945
silence compiler warnings, remove dead code 2019-04-05 17:04:07 -04:00
Axel Kohlmeyer d17553d8d2
add preset to make it easier to use clang with OpenMP and MPI 2019-04-05 16:52:28 -04:00
Axel Kohlmeyer e56d69a267
silence compiler warnings 2019-04-05 16:52:03 -04:00
Axel Kohlmeyer 67f8c83661
Merge pull request #1415 from stanmoore1/kk_nh 
Fix bug in fix_nh_kokkos
 2019-04-05 16:50:08 -04:00