|
|
629a9cbe3d
|
Merge pull request #4188 from Eddy-Barraud/dpd_charged
add pair styles dpd/coul/slater/long and dpd/coul/slater/long/gpu
|
2024-06-19 13:50:46 -04:00 |
|
|
|
c4f5605518
|
Merge pull request #4197 from rbberger/library_interface_update
library: add comm->procgrid to extract_global
|
2024-06-19 12:04:07 -04:00 |
|
|
|
9b419b669d
|
Merge pull request #4192 from gtribello/fix-plumed-cmake
Update to Plumed interface
|
2024-06-19 12:03:43 -04:00 |
|
|
|
ef902b03f9
|
Merge branch 'develop' into collected-small-changes
|
2024-06-19 12:02:56 -04:00 |
|
|
|
4e0bf6137d
|
Merge pull request #4110 from uf3/ml-uf3
Implementation of pair_style uf3 and uf3/kk
|
2024-06-19 11:43:32 -04:00 |
|
|
|
45508baee5
|
major refactor for restart, data file handling. removal of dead code.
|
2024-06-19 11:09:56 -04:00 |
|
|
|
6ada6b7bf2
|
update example for dpd/coul/slater/long
|
2024-06-19 11:00:21 -04:00 |
|
|
|
0aff26705c
|
correct force style input
|
2024-06-19 10:40:19 -04:00 |
|
|
|
37572225f4
|
Merge pull request #4191 from akohlmey/pair-hybrid-molecule
Add new pair style hybrid/molecular
|
2024-06-19 00:49:37 -04:00 |
|
|
|
83a024b26b
|
add force style test
|
2024-06-18 21:41:34 -04:00 |
|
|
|
71b38521c5
|
reformat and remove duplicate NP_MULTI_OLD flags
|
2024-06-18 21:21:20 -04:00 |
|
|
|
2a132dfe8f
|
add tests for PyLammps to check new exports
|
2024-06-18 21:13:33 -04:00 |
|
|
|
19a8313578
|
switch proc_grid to procgrid with backward compatibility for PyLammps
|
2024-06-18 21:13:14 -04:00 |
|
|
|
b9f8a5b811
|
Merge pull request #4184 from stanmoore1/pair_soft_kk
Add Kokkos version of `pair_style` soft
|
2024-06-18 20:52:34 -04:00 |
|
|
|
d54f38ff62
|
whitespace
|
2024-06-18 20:46:32 -04:00 |
|
|
|
740b206e7f
|
Tightened up the definitions of deltamu's and conc's
|
2024-06-18 11:04:47 -06:00 |
|
|
|
43cc8696dd
|
mention that verlet/split is not available for TIP4P
|
2024-06-18 08:46:18 -04:00 |
|
|
|
41227e0e93
|
apply param per type check only on atom types in fix group
|
2024-06-18 08:35:18 -04:00 |
|
|
|
3d1f933e21
|
port QEq parameter check from fix qeq/reaxff to fix qeq/shielded
|
2024-06-18 07:05:29 -04:00 |
|
|
|
5e72dc0d6b
|
error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
|
2024-06-18 06:59:12 -04:00 |
|
|
|
88ccaeddc1
|
always return initialized data when extracting per-type info
|
2024-06-18 06:58:26 -04:00 |
|
|
|
ab800b4e26
|
skip over groups with whitepsace in their name so we don't create illegal index files
|
2024-06-17 17:23:05 -04:00 |
|
|
|
c867bb3e28
|
enable and apply clang-format
|
2024-06-17 17:00:00 -04:00 |
|
|
|
9856ef7d81
|
better error handling when processing index files with illegal group names
|
2024-06-17 16:57:22 -04:00 |
|
|
|
318b43f358
|
update group2ndx/ndx2group docs
|
2024-06-17 15:02:43 -04:00 |
|
|
|
f4005e350a
|
update fix plumed API version check and add reminder comments to build files
|
2024-06-17 07:11:56 -04:00 |
|
|
|
4be1b41aef
|
class n func rename
|
2024-06-17 10:03:06 +02:00 |
|
|
|
d8c88c70ea
|
Merge pull request #4189 from evoyiatzis/patch-2
Update fep.py
|
2024-06-16 01:27:42 -04:00 |
|
|
|
7704227bfb
|
Merge pull request #4195 from jtclemm/small-patches
Various small patches for GRANULAR and BPM packages
|
2024-06-16 01:26:01 -04:00 |
|
|
|
59fb8a6835
|
avoid segfault trying to delete non-copied style
|
2024-06-15 14:08:14 -04:00 |
|
|
|
d2ea3b1ac5
|
add some tests for new features
|
2024-06-15 08:28:52 -04:00 |
|
|
|
ee0dd80cbe
|
fix another typo
|
2024-06-15 06:17:13 -04:00 |
|
|
|
9b52f66a5a
|
fix typos
|
2024-06-15 05:55:45 -04:00 |
|
|
|
cb3aa07287
|
update PyLammps to use added properties directly instead of parsing them.
|
2024-06-14 20:21:19 -04:00 |
|
|
|
1ce94e47d8
|
also make "comm->ghost_velocity" accessible
|
2024-06-14 20:20:53 -04:00 |
|
|
|
77b610a2bd
|
also make comm->style, comm->layout, and comm->mode accessible through the library interface
|
2024-06-14 20:04:21 -04:00 |
|
|
|
514039ed62
|
library: add comm->procgrid to extract_global
|
2024-06-14 08:10:24 -06:00 |
|
|
|
a4ac48addf
|
add example file and author contrib
|
2024-06-14 10:13:48 +02:00 |
|
|
|
11ef510a93
|
Merge branch 'lammps:develop' into improve_type_label_support
|
2024-06-13 19:26:42 -04:00 |
|
|
|
03251e823f
|
add terminal newline
|
2024-06-13 15:20:12 -04:00 |
|
|
|
fb23df7bf7
|
example input file
|
2024-06-13 17:35:45 +02:00 |
|
|
|
575853b27a
|
correct headers' author
|
2024-06-13 17:11:54 +02:00 |
|
|
|
8eec17d409
|
add missing file for CMake build
|
2024-06-13 09:26:23 -04:00 |
|
|
|
e95598a716
|
doc fixes
|
2024-06-13 09:17:09 -04:00 |
|
|
|
397dc9a7f6
|
build system and maintenance updates
|
2024-06-13 09:13:55 -04:00 |
|
|
|
4b0adcc66a
|
avoid segfaults when updating charts in simulations with fast thermo output
|
2024-06-13 08:34:25 -04:00 |
|
|
|
3865dda5a2
|
integrate new doc file into manual
|
2024-06-13 08:33:40 -04:00 |
|
|
|
1b040d7108
|
white space fix
|
2024-06-13 13:49:18 +02:00 |
|
|
|
8bbbe2dd6b
|
Update pair_dpd_coul_slater_long.rst
|
2024-06-13 11:43:57 +02:00 |
|
|
|
35cbc84329
|
Update lal_dpd_coul_slater_long.cpp
|
2024-06-13 10:25:56 +02:00 |
|
