eedc88eb9b
MPI_Abort removed from reax/c/kk + fixed some declarations
2019-03-25 18:01:31 +01:00
88755aefca
Added support for reax/c/omp
2019-03-25 17:44:52 +01:00
ab748ffe48
turn off diagnostic output for rendezvous op
2019-03-25 10:29:06 -06:00
a20d58312d
add missing convesion to fractional coordinates and back for enforced PBC dumps of triclinic cells
2019-03-25 12:25:50 -04:00
e04ab51970
bug fix for new fix shake redezvous comm
2019-03-25 10:20:32 -06:00
5554deda39
fixed 2 spelling errors
2019-03-25 10:07:07 -06:00
de99dc8974
new output files
2019-03-25 09:54:28 -06:00
e9384b6b17
updating output files
2019-03-25 09:52:16 -06:00
a89a2de9d4
Removed unnecessary MPI_comm
2019-03-25 16:45:59 +01:00
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
881cc71a44
Merge branch 'master' into hyper
2019-03-25 09:21:09 -06:00
83e458af0b
Cleaning changes 2
2019-03-25 15:22:20 +01:00
99acb4ac54
Cleaning changes 1
2019-03-25 15:00:52 +01:00
f557b12e03
Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin
2019-03-25 07:34:38 -06:00
111ff4475e
Pointer moved to reax lists
2019-03-25 14:18:55 +01:00
414f9b25d1
cmake: move lmpgitversion generation to build phase
2019-03-23 08:01:41 -06:00
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
3464464ea9
Update kim example query and log files
2019-03-22 20:20:47 -05:00
22be3bd37e
fix spelling error and add false positives for spellchecking
2019-03-22 17:33:16 -04:00
f69173f410
partial documentation update
2019-03-22 17:25:03 -04:00
52f9e4a960
allow overriding the location of the molfile plugin headers with CMake
2019-03-22 14:11:02 -04:00
c23ace9c97
Commit JT 032219
...
- fixed bug 1: precession_spin had no min_setup
- fixed bug 2: incorrect init of spins in neb/spin
- improved doc min_spin.txt (added eqs, and connected to related
files).
2019-03-22 11:52:09 -06:00
e50c269a6b
add install-python target with suitable error message also when not building a shared library
2019-03-22 12:51:57 -04:00
04f999fdd6
add install-python target to CMake build system. decouple python module install from python package
2019-03-22 12:35:21 -04:00
817a851a30
adapt master makefile to refactored python module installer script
2019-03-22 12:01:59 -04:00
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
cd6b23d104
explicitly request OpenCL version 1.2 compatibility when compiling GPU package kernels for OpenCL
2019-03-22 09:50:31 -04:00
75d63df4e0
fix small memory leak in pair style hybrid when reading restarts
2019-03-22 05:41:32 -04:00
8916aeb36d
update for README to USER-SMTBQ with up-to-date maintainer e-mails
2019-03-22 05:25:14 -04:00
b975d59d9f
make use of copymode flag in pair style destructors consistent
2019-03-22 05:15:02 -04:00
8f90d6c6d0
must bracket 'memory->destroy()' calls in destructor with 'if (allocated)'
2019-03-22 04:55:13 -04:00
1e8ccb1774
initialize setflag and cutsq pointers to NULL, so they are not accessed uninitialized by accident
2019-03-22 04:54:06 -04:00
f2ef02b6d9
Comm exchange is a no-op for 1 MPI rank
2019-03-21 09:27:18 -06:00
c3adfcbc15
Add missing sync in comm_kokkos
2019-03-21 08:56:12 -06:00
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
744a8215dd
Fix compile error in comm_kokkos and indent in atom_vec_kokkos
2019-03-20 15:08:08 -06:00
1f44dc2498
Remove unused array in comm_kokkos
2019-03-20 15:01:47 -06:00
d1e751d717
Fix thread safety issue in fused forward comm
2019-03-20 14:32:03 -06:00
2cbf56846a
Commit JT 032019
...
- moved gneb files from src/REPLICA to src/SPIN
- changed name of min/spin
- implemented read_param in min.cpp and min_spin.cpp
- set sp_flag tests in min_spin.cpp and neb_spin.cpp
2019-03-20 10:41:36 -06:00
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
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
08273c40d7
Fix compile issue in comm_kokkos
2019-03-19 14:29:45 -06:00
2dbc2c5916
fix spelling issues in documentation and some minor clarification
2019-03-19 16:04:53 -04:00
1c3e3ce548
add kim_query command to commands list
2019-03-19 15:57:19 -04:00
fed48427be
update lib/kim/Install.py to support md5 checksum. update CMake support as needed
2019-03-19 15:48:03 -04:00
38c373a0e4
integrate new kim_query command into the documentation environment
2019-03-19 15:42:35 -04:00
741a7fe630
final touches to support compiling with libcurl transparently
2019-03-19 15:40:49 -04:00
7a8bb5baaf
come code cleanup and refactoring
2019-03-19 15:33:53 -04:00
02b800a3bb
add template for new kim_query command
2019-03-19 15:33:48 -04:00
a626efbca0
Merge pull request #1370 from akohlmey/write-data-for-dihedrals-fixes
...
Enable write_data for more dihedral styles and related corrections
2019-03-19 13:55:15 -04:00
