|
|
bed84841ad
|
update comment header to point to the LAMMPS developers email address
|
2024-02-22 09:57:42 -05:00 |
|
|
|
d6d9a91126
|
add rebomos potential with examples and unit test
|
2024-02-22 09:13:21 -05:00 |
|
|
|
e51a65696d
|
Merge pull request #4017 from jtclemm/stress_deform
Expanding deformation controls
|
2024-02-21 21:04:50 -05:00 |
|
|
|
71385add8b
|
integrate into documentation system. correct links/references.
|
2024-02-21 17:50:55 -05:00 |
|
|
|
b9685e79ea
|
Merge branch 'develop' into stress_deform
|
2024-02-21 17:35:39 -05:00 |
|
|
|
06b69f2d40
|
whitespace
|
2024-02-21 17:35:28 -05:00 |
|
|
|
11675587df
|
tweak to underlining
|
2024-02-21 14:28:53 -07:00 |
|
|
|
cd4c97f8d8
|
doc adjust and code comments
|
2024-02-21 14:18:26 -07:00 |
|
|
|
81609d04e3
|
Merge pull request #4080 from rbberger/compute_reaxff_atom_overflow_fix
Fix buffer overflow in compute reaxff/atom
|
2024-02-21 10:51:37 -05:00 |
|
|
|
4c0952dc70
|
Doc file updates, reverting h_rate initialization
|
2024-02-20 21:02:55 -07:00 |
|
|
|
08498637aa
|
Merge pull request #4079 from stanmoore1/atom_map_host
Add Kokkos package option to build atom map in serial on CPU
|
2024-02-20 20:35:34 -05:00 |
|
|
|
ad9a107530
|
Merge pull request #4084 from S-Lykles/create_atoms_template_fix
Create atoms template check
|
2024-02-20 20:20:40 -05:00 |
|
|
|
00c263cd7b
|
Merge pull request #4085 from lammps/varbug
Fix a bug with removing variables when a vector variable is defined
|
2024-02-20 05:00:45 -05:00 |
|
|
|
62968ebcd4
|
improve readability
|
2024-02-19 23:17:37 -05:00 |
|
|
|
46cacf089e
|
whitespace
|
2024-02-19 21:41:29 -05:00 |
|
|
|
7a5fa7ca54
|
not a bug but change variable evaluate local ivar to jvar to avoid code confusion
|
2024-02-19 17:34:43 -07:00 |
|
|
|
d70a98561f
|
fix bug in removing a variable
|
2024-02-19 17:33:51 -07:00 |
|
|
|
c115cdb18d
|
Move check to be with other checks
|
2024-02-20 00:55:15 +01:00 |
|
|
|
aafe28da4d
|
change wording
|
2024-02-19 23:41:12 +01:00 |
|
|
|
6b6afe3034
|
change error to be similar to fix pour and fix deposit
|
2024-02-19 23:28:22 +01:00 |
|
|
|
0fed131e52
|
Update docs of create_atoms
|
2024-02-19 22:39:28 +01:00 |
|
|
|
1f0194a218
|
Add template compatibility check to create_atoms mol
|
2024-02-19 22:39:08 +01:00 |
|
|
|
afc82b5fd6
|
include versionadded tag for new keyword
|
2024-02-19 13:52:35 -05:00 |
|
|
|
e299e4967d
|
Merge pull request #4074 from bathmatt/bounds-mliap
fixed bounds of loops in ML-IAP
|
2024-02-19 12:45:30 -05:00 |
|
|
|
49ece2af25
|
Merge pull request #4082 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2024-02-19 12:12:42 -05:00 |
|
|
|
81c6e5c51b
|
add examples using the inputs keyword
|
2024-02-17 12:14:09 -05:00 |
|
|
|
7a836c7e69
|
Update docs
|
2024-02-16 13:15:40 -07:00 |
|
|
|
e5bb507d3d
|
add clarifications
|
2024-02-16 14:31:35 -05:00 |
|
|
|
f38f2ef4f2
|
Fix bug
|
2024-02-16 12:02:06 -07:00 |
|
|
|
703ea412cb
|
Need to clear atom map in exchange
|
2024-02-16 10:32:05 -07:00 |
|
|
|
e03534196a
|
Remove duplicated code
|
2024-02-15 17:15:18 -07:00 |
|
|
|
8c242e7ee8
|
Fix some issues
|
2024-02-15 16:45:10 -07:00 |
|
|
|
90ebca63f3
|
Fix buffer overflow in compute reaxff/atom
|
2024-02-15 14:27:52 -07:00 |
|
|
|
a452ddc667
|
Tweaks
|
2024-02-15 13:01:43 -07:00 |
|
|
|
804ad0aec2
|
Merge remote-tracking branch 'matt-github-lammps/bounds-mliap' into bounds-mliap
|
2024-02-15 18:08:32 +01:00 |
|
|
|
2625d946e3
|
Fixed typo
|
2024-02-15 18:06:45 +01:00 |
|
|
|
072b0374e7
|
do not check for cmath with Intel compilers but assume it is there
|
2024-02-14 18:55:19 -05:00 |
|
|
|
ae39eb6569
|
include missing source file when compiling INTEL package
|
2024-02-14 18:54:59 -05:00 |
|
|
|
6ebc32fa29
|
Update docs
|
2024-02-14 16:50:52 -07:00 |
|
|
|
52aefdd117
|
Add Kokkos package option to build atom map in serial on CPU
|
2024-02-14 16:42:45 -07:00 |
|
|
|
57321b308f
|
OpenMP library is not (yet) properly detected for CrayClang. Work around it.
|
2024-02-14 13:40:57 -05:00 |
|
|
|
0591e4a6d4
|
flag as development branch
|
2024-02-14 12:36:34 -05:00 |
|
|
|
254a849a29
|
Merge pull request #4077 from akohlmey/fix_ewald_const_issue
Fix compilation issue for some pair styles using ewald_const.h
patch_7Feb2024_update1
|
2024-02-13 18:51:38 -05:00 |
|
|
|
4188e12522
|
whitespace
|
2024-02-13 10:27:57 -07:00 |
|
|
|
5b645b631b
|
add detection for CrayClang to the OpenMP compatibility check
|
2024-02-13 11:09:25 -05:00 |
|
|
|
0273fb4ad4
|
flag as update 1 version
|
2024-02-13 08:22:05 -05:00 |
|
|
|
a48da5b1e4
|
move ewald_const.h to src and apply it to a few more files
|
2024-02-13 08:02:32 -05:00 |
|
|
|
c6a8f1fe58
|
Merge pull request #4073 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2024-02-12 14:14:04 -05:00 |
|
|
|
adea2fc7f3
|
fixed bounds
|
2024-02-12 11:49:43 +01:00 |
|
|
|
8f848d9a81
|
update to use modernized APIs without directly accessing internal data of Modify
|
2024-02-09 15:36:15 -05:00 |
|
