|
|
46d638af0c
|
Merge branch 'feature-create-atoms-exclude' of https://github.com/erozic/lammps into feature-create-atoms-exclude
|
2022-05-06 01:48:37 +02:00 |
|
|
|
ae230a33f5
|
Bug fix (user_quat initial value not set)
|
2022-05-06 01:47:45 +02:00 |
|
|
|
d4f212183e
|
initial exact logic for delete_atoms partial
|
2022-05-05 17:45:42 -06:00 |
|
|
|
5784fab588
|
starting to add timer-style variable
|
2022-05-05 17:04:50 -06:00 |
|
|
|
484a7c5db0
|
tweaked comments
|
2022-05-05 16:22:19 -06:00 |
|
|
|
7071f819d0
|
Header fix (add_molecule)
|
2022-05-05 23:53:14 +02:00 |
|
|
|
93c0f09c31
|
Logic fix in random-overlap and comment implemented
|
2022-05-05 23:35:11 +02:00 |
|
|
|
4e61530593
|
sign flip on bitorsion virial
|
2022-05-05 15:07:26 -06:00 |
|
|
|
329a299952
|
virial change for bitorsions
|
2022-05-05 13:34:32 -06:00 |
|
|
|
31281d466d
|
fix typo in angle_amoeba virial
|
2022-05-05 13:30:55 -06:00 |
|
|
|
bee7b09377
|
fix cut-n-paste bug
|
2022-05-05 14:05:22 -04:00 |
|
|
|
3b68c0ea24
|
Update Makefile comment
|
2022-05-05 14:02:29 -04:00 |
|
|
|
3b9389e86c
|
Update .gitignore
|
2022-05-05 12:23:52 -04:00 |
|
|
|
2c95f84acc
|
Tweak error messages
|
2022-05-05 12:17:00 -04:00 |
|
|
|
c05af749df
|
Merge branch 'develop' of https://github.com/lammps/lammps into hipfft
|
2022-05-05 12:15:28 -04:00 |
|
|
|
24b94551a2
|
Update Kokkos AMD Makefiles
|
2022-05-05 11:59:32 -04:00 |
|
|
|
99d4f83fa8
|
preliminary implementation
|
2022-05-05 09:56:22 -04:00 |
|
|
|
6c28b55c13
|
return nullptr instead of out-of-range data
|
2022-05-05 07:50:45 -04:00 |
|
|
|
09f82d5fea
|
removed old neighbor chain construction functions
|
2022-05-05 12:35:44 +01:00 |
|
|
|
055ed24653
|
removed print statements again
|
2022-05-05 11:43:37 +01:00 |
|
|
|
ee6e47388a
|
used domain->closest_image to find proper local ids for bonded atoms, method works
|
2022-05-05 11:41:30 +01:00 |
|
|
|
296988e895
|
Merge branch 'develop' into shake-with-minimize
|
2022-05-05 02:12:49 -04:00 |
|
|
|
2b1716cb3a
|
fix more bugs with dump_modify every/time
|
2022-05-05 00:06:08 -04:00 |
|
|
|
e285ba43eb
|
Merge branch 'develop' into next_patch_release
|
2022-05-04 19:08:10 -04:00 |
|
|
|
dcd6c18e45
|
update indent
|
2022-05-04 17:50:34 -04:00 |
|
|
|
6b47d6246b
|
more changes and some debugging on a test script
|
2022-05-04 15:28:50 -06:00 |
|
|
|
cc437c78a0
|
some logic and syntax changes to code and doc page
|
2022-05-04 14:34:05 -06:00 |
|
|
|
e897ab7611
|
improve error messages
|
2022-05-04 16:25:12 -04:00 |
|
|
|
ba3aa8fab5
|
remove NULL option for reset_timestep
|
2022-05-04 16:21:06 -04:00 |
|
|
|
81bb4bfc23
|
Merge branch 'collected-small-changes' into add_set_time
|
2022-05-04 15:49:14 -04:00 |
|
|
|
059c84bf41
|
Merge branch 'develop' into add_set_time
|
2022-05-04 15:47:28 -04:00 |
|
|
|
eec86c8038
|
Merge branch 'develop' into collected-small-changes
|
2022-05-04 15:45:38 -04:00 |
|
|
|
ad6cebb049
|
Merge pull request #3246 from GenieTim/compute-abs-sum
Implement a aveabs and sumabs reduce command
|
2022-05-04 14:46:54 -04:00 |
|
|
|
30f66c6438
|
added comm_forward of atom::special for ghost atoms
|
2022-05-04 19:00:45 +01:00 |
|
|
|
61214b9a52
|
Merge pull request #3243 from akohlmey/delete-by-variable
Implement variable option for delete_atoms
|
2022-05-04 13:50:00 -04:00 |
|
|
|
f8742d599b
|
merge set_time command into reset_timestep
|
2022-05-04 13:24:52 -04:00 |
|
|
|
517d934f7c
|
more edits
|
2022-05-04 10:51:00 -06:00 |
|
|
|
87b99306ba
|
make force_clear() a public pure function in min.h and integrate.h
these are required changes for adding NWChem couping support as a fix
|
2022-05-04 12:30:17 -04:00 |
|
|
|
af32267db3
|
Merge branch 'develop' into compute-abs-sum
|
2022-05-04 12:23:50 -04:00 |
|
|
|
7fa2fe134c
|
Fix typo
|
2022-05-04 10:18:11 -06:00 |
|
|
|
515e2928a9
|
Sync with pair eam
|
2022-05-04 10:15:36 -06:00 |
|
|
|
ed0ee913e1
|
Small tweaks
|
2022-05-04 11:18:10 -04:00 |
|
|
|
bc8a19619f
|
Merge branch 'master' into mesocnt_stable
|
2022-05-04 13:48:32 +01:00 |
|
|
|
354db34682
|
added print statements for neighbor debug
|
2022-05-04 13:47:35 +01:00 |
|
|
|
a26fa50736
|
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
|
2022-05-04 05:47:34 -04:00 |
|
|
|
5d510ac7b3
|
Merge remote-tracking branch 'akohlmey/region-tests' into collected-small-changes
|
2022-05-04 05:46:34 -04:00 |
|
|
|
c37d5be524
|
Merge branch 'develop' into collected-small-changes
|
2022-05-04 05:45:33 -04:00 |
|
|
|
0bedff1ce0
|
implement set_time command
|
2022-05-03 13:15:52 -04:00 |
|
|
|
e7153d30c8
|
re-enable dynamic group support for tally computes
|
2022-05-03 11:22:38 -04:00 |
|
|
|
257a070666
|
add test for ellipsoid, check for special case of ellipsoid/prism
|
2022-05-03 11:02:01 -04:00 |
|
