|
|
90797c7b62
|
document that also molecules from the molecule command can be visualized
|
2025-04-10 11:51:13 -04:00 |
|
|
|
83c785740b
|
improve phrasing
|
2025-04-10 10:49:27 -04:00 |
|
|
|
f2bf0d0a8b
|
add optional create_atoms group keyword to add new atoms to a custom group
|
2025-04-10 05:36:26 -04:00 |
|
|
|
d1f452fcb6
|
fix whitespace issues
|
2025-04-09 17:45:54 -04:00 |
|
|
|
e9695df0e8
|
Provide some additional explanations for the "boost neigh_modify one" error
|
2025-04-09 17:29:34 -04:00 |
|
|
|
585565edb9
|
corrected initialization of damp_type, error checks, doc changes, example script updates
|
2025-04-08 20:33:28 -04:00 |
|
|
|
586d24f5ef
|
whitespace
|
2025-04-07 23:02:00 -04:00 |
|
|
|
7643c901eb
|
cleaned mdr damping and updated velocity damping for mdr use
|
2025-04-07 22:57:29 -04:00 |
|
|
|
4ce473a649
|
Merge branch 'lammps:develop' into fix-adapt-dihedral
|
2025-04-07 19:54:18 +02:00 |
|
|
|
2b38b6d1c0
|
extract() implementation for dihedral class2
|
2025-04-07 11:35:20 +02:00 |
|
|
|
e93709d34e
|
extract() implementation for dihedral helix
|
2025-04-07 11:20:53 +02:00 |
|
|
|
7655a4cb84
|
extract() implementation for dihedral multi/harmonic
|
2025-04-07 09:30:44 +02:00 |
|
|
|
e956e5ccda
|
extract() implementation for dihedral charmm and charmmfsw
|
2025-04-07 09:24:44 +02:00 |
|
|
|
55964c1233
|
extract() implementation for dihedral cosine squared restricted
|
2025-04-07 09:11:42 +02:00 |
|
|
|
27ac8c0ea1
|
extract() implementation for dihedral opls
|
2025-04-07 09:05:42 +02:00 |
|
|
|
cdea2737c7
|
remove CMAKE_TUNE_FLAGS
|
2025-04-06 07:06:20 -04:00 |
|
|
|
ece0df7f7e
|
Small modification of Tools.rst to include plot_forces + typo
|
2025-04-06 10:37:23 +02:00 |
|
|
|
30bbbafd9d
|
Cleaning up MDR files
|
2025-04-04 09:57:43 -06:00 |
|
|
|
996faf7a94
|
update documentation
|
2025-04-04 17:11:30 +02:00 |
|
|
|
5086c639e2
|
improve docs and use dtype as parameter name to avoid confusion with type
|
2025-04-04 10:41:35 -04:00 |
|
|
|
f4f0a22ee1
|
improve valgind suppression information and format
|
2025-04-04 10:19:38 -04:00 |
|
|
|
d06bfbf180
|
add missing index
|
2025-04-04 03:41:22 -04:00 |
|
|
|
91283d98cc
|
allow to set https_proxy via preferences if not set via environment variable
|
2025-04-03 22:27:57 -04:00 |
|
|
|
f447a0476c
|
discuss using a proxy with geturl, e.g. on a cluster compute node
|
2025-04-03 18:45:14 -04:00 |
|
|
|
65992f7ba2
|
mention LAMMPS tutorial files download support
|
2025-04-03 18:44:40 -04:00 |
|
|
|
999e6d95d4
|
list post_constructor methods and modernize description
|
2025-04-03 13:47:53 -04:00 |
|
|
|
91e4cbb564
|
update a couple more pending version tags
|
2025-04-02 14:20:57 -04:00 |
|
|
|
0043bca33d
|
Merge branch 'develop' into next_release
|
2025-04-02 14:11:45 -04:00 |
|
|
|
cb8550465e
|
Merge pull request #4507 from navlalli/qeqr
Add fix qeq/rel/reaxff
|
2025-04-02 13:19:55 -04:00 |
|
|
|
8df9f3404b
|
Merge pull request #4467 from evoyiatzis/patch-2
extend fix adapt to treat improper angles
|
2025-04-02 12:18:40 -04:00 |
|
|
|
92321f4cad
|
Merge pull request #4521 from stanmoore1/kk_update_4.6.0
Update Kokkos library in LAMMPS to v4.6.0
|
2025-04-02 11:30:17 -04:00 |
|
|
|
9f7653dd37
|
Merge pull request #4519 from fxcoudert/extxyz2
Add extended XYZ dump style extxyz
|
2025-04-02 10:59:18 -04:00 |
|
|
|
8defe0e798
|
Merge pull request #4482 from rbberger/dihedral_multi_harmonic_kokkos
add dihedral multi/harmonic/kk
|
2025-04-01 21:37:51 -04:00 |
|
|
|
d51017c878
|
Set pending version tags to 2Apr2025
|
2025-04-01 21:30:53 -04:00 |
|
|
|
5bd3218372
|
update version strings
|
2025-04-01 21:29:59 -04:00 |
|
|
|
5933eca83f
|
Merge pull request #4515 from akohlmey/collected-small-fixes
Collected small fixes and updates
|
2025-04-01 21:16:16 -04:00 |
|
|
|
5371aa8670
|
Merge pull request #4335 from jrgissing/bond/react-molmap_option
Bond/react: molmap option
|
2025-04-01 21:14:19 -04:00 |
|
|
|
b0ca9ed0d4
|
enable lj/cubic for fix adapt
|
2025-04-01 16:19:37 +02:00 |
|
|
|
db8dae3300
|
enable lj/gromacs for fix adapt
|
2025-04-01 15:36:44 +02:00 |
|
|
|
c99ae613de
|
enable lj96 for fix adapt
|
2025-04-01 11:34:11 +02:00 |
|
|
|
b8aaa8d60f
|
modified doc to include mdr damping model
|
2025-03-31 22:55:42 -04:00 |
|
|
|
bba860f959
|
Update docs for KOKKOS update
|
2025-03-31 12:36:40 -06:00 |
|
|
|
677e8dd681
|
documentation fixes
|
2025-03-30 23:35:45 -04:00 |
|
|
|
935e323d08
|
Merge branch 'develop' into bond/react-molmap_option
|
2025-03-30 23:27:50 -04:00 |
|
|
|
578b1cf936
|
fix typo
Co-authored-by: Shern Tee <shernren@gmail.com>
|
2025-03-30 01:32:02 -04:00 |
|
|
|
367dd4635b
|
Merge remote-tracking branch 'github/develop' into qeqr
|
2025-03-29 18:41:36 -04:00 |
|
|
|
fc9d7bc181
|
rename fix qeqr/reaxff to fix qeq/rel/reaxff
|
2025-03-29 18:40:47 -04:00 |
|
|
|
2396668965
|
Merge remote-tracking branch 'github/develop' into collected-small-fixes
|
2025-03-29 16:31:17 -04:00 |
|
|
|
285baf27b5
|
Merge pull request #4518 from akohlmey/file-formats
Add a general description of common file formats in LAMMPS
|
2025-03-29 16:30:31 -04:00 |
|
|
|
7ff9ee51e5
|
small tweaks
|
2025-03-29 15:56:34 -04:00 |
|
