|
|
dbd458e9e3
|
update micelle example with corrected data file and rigid body input
|
2019-03-26 16:35:35 -04:00 |
|
|
|
6e7f13e6f9
|
Merge branch 'kim_query' of https://github.com/ellio167/lammps into final-changes-for-patch
|
2019-03-25 21:19:23 -04:00 |
|
|
|
4e74ccbbbe
|
restore building developer pdf before manual pdf
|
2019-03-25 21:18:17 -04:00 |
|
|
|
b0a07f189c
|
must use top-level dir to get the correct modified status
|
2019-03-25 21:18:17 -04:00 |
|
|
|
b8c4e09b27
|
Put #ifdef around #include "curl/curl.h" in kim_query.cpp
|
2019-03-25 19:14:08 -05:00 |
|
|
|
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 |
|
|
|
3e8c1c801b
|
add some degree of endian detection to hashlittle.cpp
|
2019-03-25 14:03:29 -04:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
1bd47f0318
|
Merge pull request #1365 from martok/meamc-evclear
Consolidate clearing of eflags and vflags
|
2019-03-25 13:14:59 -04:00 |
|
|
|
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 |
|
|
|
34d1ed9b54
|
Merge pull request #1376 from junghans/cmake_gitversion
cmake: move lmpgitversion generation to build phase
|
2019-03-25 13:14:30 -04:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
52f9e4a960
|
allow overriding the location of the molfile plugin headers with CMake
|
2019-03-22 14:11:02 -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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
487671c46b
|
enable write_data functionality for more dihedral styles
|
2019-03-19 12:10:30 -04:00 |
|
|
|
e87e215bcc
|
enable and correct write_data output for dihedral style spherical
|
2019-03-19 12:02:25 -04:00 |
|
|
|
c0c61268ee
|
store only dihedral style info in restart, no coeffs
|
2019-03-19 11:56:23 -04:00 |
|
|
|
cf8bee9b46
|
remove unused and redundant data elements. no write_data support for tables.
|
2019-03-19 11:43:29 -04:00 |
|
|
|
2558509b70
|
Merge pull request #1366 from jrgissing/bond/react-delete_internal_groups
Bond/react: unfixing deletes internal groups
|
2019-03-14 19:29:39 -04:00 |
|
|
|
5608f87c15
|
bond/react:unfix_deletes_internal_groups
|
2019-03-13 21:55:17 -06:00 |
|
|
|
5556567e91
|
Merge pull request #46 from lammps/master
rebase
|
2019-03-13 21:41:08 -06:00 |
|
|
|
985fc86aa3
|
use ev_init for kspace
|
2019-03-13 17:55:30 +01:00 |
|
|
|
ff2d8e55c9
|
use ev_init for bonds
|
2019-03-13 17:54:10 +01:00 |
|
|
|
fbd600592b
|
use ev_init for dihedrals
|
2019-03-13 17:53:22 +01:00 |
|
|
|
6e6f903818
|
use ev_init for angles
|
2019-03-13 17:51:41 +01:00 |
|
|
|
c7af948dfc
|
use ev_init for impropers
|
2019-03-13 17:50:50 +01:00 |
|
|
|
17c81295c2
|
use ev_init for fixes
|
2019-03-13 17:50:10 +01:00 |
|
