|
|
f747bb975f
|
Merge pull request #3824 from jrgissing/fix_reaxff/species-fixes
Fix reaxff/species fixes
|
2024-05-13 11:25:40 -06:00 |
|
|
|
00d8c6623d
|
Merge pull request #3810 from jrgissing/create_atoms-overlap_w_mol
Create atoms: overlap keyword for atomic molecule
|
2024-05-13 11:08:34 -06:00 |
|
|
|
fd1aa7356d
|
Merge pull request #3118 from jrgissing/replicate_periodic_box
Replicate periodic box
|
2024-05-13 11:06:47 -06:00 |
|
|
|
cd82af6885
|
Merge pull request #4148 from jtclemm/small-patches
Small patches for various commands
|
2024-05-13 11:01:11 -06:00 |
|
|
|
20a2df0b41
|
Merge pull request #4152 from nnn911/modify_triclinic
Fix Inconsistent syntax for dump_modify triclinic/general
|
2024-05-13 11:00:52 -06:00 |
|
|
|
eb0640fbb5
|
Merge pull request #4146 from akohlmey/collected-small-changes
Collected small changes
|
2024-05-13 11:00:18 -06:00 |
|
|
|
74b3d15c3b
|
improve fix_modify error messages
|
2024-05-10 08:21:56 -04:00 |
|
|
|
46b4c09083
|
simplify xmol comm
|
2024-05-10 00:15:21 -04:00 |
|
|
|
a2616630b5
|
update OpenCL ICD loader source to latest release
|
2024-05-09 07:18:50 -04:00 |
|
|
|
b4f18700dc
|
Update fix_reaxff_species.h
|
2024-05-09 00:06:10 -04:00 |
|
|
|
8e6a232dff
|
Update fix_reaxff_species.rst
|
2024-05-08 23:31:36 -04:00 |
|
|
|
ada61d96fe
|
Update fix_reaxff_species.rst
|
2024-05-08 19:46:07 -04:00 |
|
|
|
05438d2357
|
Update create_atoms.rst
|
2024-05-08 18:50:02 -04:00 |
|
|
|
887ffa57d5
|
Merge branch 'develop' into create_atoms-overlap_w_mol
|
2024-05-08 18:44:23 -04:00 |
|
|
|
3028b6f34c
|
clean up of docs and code
|
2024-05-06 19:16:06 -06:00 |
|
|
|
1c11de8a64
|
comment tweak
|
2024-05-06 16:47:38 -06:00 |
|
|
|
a4449fb6ff
|
modified doc page, added examples
|
2024-05-06 16:44:45 -06:00 |
|
|
|
daedaaccdc
|
add missing false positive
|
2024-05-05 12:50:30 -04:00 |
|
|
|
39f039719d
|
QEq requires charges
|
2024-05-02 11:53:41 -04:00 |
|
|
|
149ffbb2b6
|
Clarify error message
|
2024-04-30 09:20:19 +02:00 |
|
|
|
e9d22ec7f9
|
Clarify error message
|
2024-04-30 09:19:03 +02:00 |
|
|
|
b1e1b05e0b
|
Match dump_modify syntax for atom and custom dump styles
|
2024-04-29 13:51:26 +02:00 |
|
|
|
e34aa0d02b
|
meam/c is no longer an alias for meam
|
2024-04-28 08:43:24 -04:00 |
|
|
|
a394fcb5f3
|
downgrade macOS to version 13
|
2024-04-27 02:48:40 -04:00 |
|
|
|
74b49b48cb
|
make pip install packages in virtual environment
|
2024-04-27 02:48:40 -04:00 |
|
|
|
0f3a8d6af8
|
Adding warning for singular matrix
|
2024-04-25 14:10:21 -06:00 |
|
|
|
a85b0603a2
|
downgrade macOS to version 13
|
2024-04-24 02:45:36 -04:00 |
|
|
|
4437891c30
|
catch command errors
|
2024-04-24 02:26:27 -04:00 |
|
|
|
83643ded91
|
flag development
|
2024-04-24 02:25:52 -04:00 |
|
|
|
fc20b8c546
|
make pip install packages in virtual environment
|
2024-04-24 02:24:47 -04:00 |
|
|
|
6de19ec109
|
Tweaking doc text
|
2024-04-23 21:02:02 -06:00 |
|
|
|
3dbfe26b6d
|
Extra D2min options/checks for undercoord particles
|
2024-04-23 20:58:20 -06:00 |
|
|
|
80a0c5899e
|
Fix coeff parsing classic gran model
|
2024-04-23 20:47:01 -06:00 |
|
|
|
44bfcff550
|
Fixing variable pmean in deform/press
|
2024-04-22 19:08:29 -06:00 |
|
|
|
25a9bf1ff6
|
Merge branch 'develop' into jake_replicate
|
2024-04-22 16:10:42 -06:00 |
|
|
|
628531dadb
|
Merge pull request #4144 from Bibobu/ave_histo_vector_bug
Fix for fix_ave_histo bug with vector style variables
|
2024-04-22 09:42:24 -06:00 |
|
|
|
baaea8271b
|
Merge branch 'develop' of github.com:lammps/lammps into ave_histo_vector_bug
|
2024-04-20 17:38:38 +02:00 |
|
|
|
38c7d7aa1c
|
Added a vectorstyle variable check for fix_ave_histo.cpp
|
2024-04-20 17:31:34 +02:00 |
|
|
|
14dc82a2bf
|
Adding periodicity check
|
2024-04-19 15:40:27 -06:00 |
|
|
|
97d8ecbac1
|
Improvements & bug fixes to fix def/press
|
2024-04-19 15:14:42 -06:00 |
|
|
|
c5ecef82c1
|
Updating BPM reference information
|
2024-04-18 08:49:18 -06:00 |
|
|
|
6836bca5f8
|
Merge pull request #4139 from akohlmey/eam-warning-bugfix
Later than last minute bugfix in EAM density warning for OPENMP package
patch_17Apr2024
|
2024-04-17 15:43:23 -04:00 |
|
|
|
1b88adf73e
|
move communication for eam/omp warning outside the threaded region. undo for INTEL
|
2024-04-17 14:37:51 -04:00 |
|
|
|
cf0dc2ac21
|
Merge pull request #4138 from akohlmey/next_release
Update version tags and strings for the next feature release
|
2024-04-17 10:37:35 -04:00 |
|
|
|
09680a3857
|
use MPI_SUM instead of MPI_MAX to work around OpenMPI bug on macOS with Apple CPU
|
2024-04-17 01:03:39 -04:00 |
|
|
|
db9e8aa43c
|
last minute fix for https://matsci.org/t/errors-encountered-in-the-pyrolysis-of-organic-polymers-under-reaxff-force-field/54818
|
2024-04-17 00:57:07 -04:00 |
|
|
|
d45a00031b
|
update a couple more pending version strings
|
2024-04-17 00:41:45 -04:00 |
|
|
|
e80954a288
|
Merge branch 'develop' into next_release
|
2024-04-17 00:38:48 -04:00 |
|
|
|
3a555c81b6
|
Merge pull request #4134 from akohlmey/collected-small-changes
Collected small changes and bugfixes
|
2024-04-17 00:35:57 -04:00 |
|
|
|
101a937870
|
rephrase warning about EAM deansity exceeding tabulated embedding term
|
2024-04-16 23:02:29 -04:00 |
|
