|
|
3f5a896aab
|
update build system to make it auto-adapt to include python support or not into MLIAP
|
2020-12-07 17:35:10 -05:00 |
|
|
|
3ed41295cd
|
Tweaked build instructions
|
2020-12-04 15:01:39 -07:00 |
|
|
|
ed7775f083
|
Added blessed log files
|
2020-12-04 14:48:02 -07:00 |
|
|
|
2654aca658
|
Added blessed examples
|
2020-12-04 14:04:35 -07:00 |
|
|
|
851f0775f1
|
Fixed spelling errors
|
2020-12-04 11:59:01 -07:00 |
|
|
|
d1422aa109
|
Removed MLIAPPY package from docs
|
2020-12-03 19:46:19 -07:00 |
|
|
|
05bd2c5375
|
Added some author credits
|
2020-12-03 19:37:07 -07:00 |
|
|
|
36a5e9d20e
|
Added some author credits
|
2020-12-03 19:36:52 -07:00 |
|
|
|
3c34bdfded
|
Updated the build files
|
2020-12-03 19:04:53 -07:00 |
|
|
|
16f11f3421
|
Moved all mliappy files in to src/MLIAP and examples/mliap
|
2020-12-03 18:40:01 -07:00 |
|
|
|
664ed0f850
|
Merge remote-tracking branch 'origin/mliappy2' into mliappy3
|
2020-12-03 17:37:26 -07:00 |
|
|
|
973382295b
|
Clean up file
|
2020-12-03 16:47:27 -07:00 |
|
|
|
97b77e0f13
|
Added preprocessor flag
|
2020-11-30 19:29:28 -07:00 |
|
|
|
280c2258c7
|
Trying to recover from README merge conflict
|
2020-11-30 16:20:28 -07:00 |
|
|
|
5ea9d97024
|
Merge pull request #2498 from rbberger/next_lammps_version
Step version string for next LAMMPS release
patch_30Nov2020
|
2020-11-30 17:58:01 -05:00 |
|
|
|
cec3e08569
|
Merge pull request #2499 from rbberger/small_changes
Small changes before next release
|
2020-11-30 17:57:35 -05:00 |
|
|
|
302d024909
|
Make reaxc test case less sensitive
|
2020-11-30 17:03:10 -05:00 |
|
|
|
85a69cedcf
|
whitespace
|
2020-11-30 15:40:32 -05:00 |
|
|
|
b5d43f1570
|
Merge branch 'master' into small_changes
|
2020-11-30 15:39:25 -05:00 |
|
|
|
cf608d221c
|
Merge pull request #2436 from stanmoore1/eam_tweaks
Kokkos EAM tweaks for V100
|
2020-11-30 15:38:16 -05:00 |
|
|
|
c6eed8c3e1
|
Merge pull request #2497 from stanmoore1/kk_update_3.2.1
Update Kokkos library in LAMMPS to v3.2.1
|
2020-11-30 15:37:55 -05:00 |
|
|
|
40dd4e57fb
|
Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
Bond/react: molecule keyword + bugfixes
|
2020-11-30 15:35:14 -05:00 |
|
|
|
ce3c92d52e
|
Avoid duplicate doc target
|
2020-11-30 14:55:35 -05:00 |
|
|
|
14f691f0af
|
Add support for NVIDIA OpenCL in Ubuntu gpu containers
|
2020-11-30 14:46:24 -05:00 |
|
|
|
a67c4d8d05
|
Fix Kokkos verison
|
2020-11-30 12:23:33 -07:00 |
|
|
|
0f27ba34b0
|
whitespace
|
2020-11-30 13:33:09 -05:00 |
|
|
|
5ffba2d2fa
|
step version string for next LAMMPS release
|
2020-11-30 13:27:35 -05:00 |
|
|
|
ec7d3dd84c
|
Add tweak suggested by @weinbe2 to reduce memory reads
|
2020-11-30 11:21:16 -07:00 |
|
|
|
369197fd5e
|
Update KOKKOS.cmake
|
2020-11-30 10:55:40 -07:00 |
|
|
|
e2e86bbffa
|
Merge pull request #2486 from tomswinburne/master
Very minor bug fix for NEB
|
2020-11-30 12:55:21 -05:00 |
|
|
|
e0c87fc0b6
|
Merge pull request #2419 from akohlmey/reset-invalid-image-flags
Reset invalid image flags on read_data
|
2020-11-30 12:53:50 -05:00 |
|
|
|
a6037a957f
|
Update Kokkos library in LAMMPS to v3.2.1
|
2020-11-30 10:36:13 -07:00 |
|
|
|
91f21fcd9e
|
Merge pull request #2487 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2020-11-30 11:36:23 -05:00 |
|
|
|
7edc34f81c
|
Merge pull request #2495 from auroraustc/fix-fortran2-build
add LAMMPS_LIB_MPI flag to COUPLE-fortran2
|
2020-11-29 21:25:33 -05:00 |
|
|
|
7555c82c09
|
Merge pull request #2492 from lammps/balance-neigh-skin
separate cut planes by neigh skin for balance shift
|
2020-11-29 17:05:27 -05:00 |
|
|
|
f58d87b3ec
|
Merge pull request #2478 from rbberger/python_interface_coverage
Add Python unit tests to increase test coverage
|
2020-11-29 15:19:42 -05:00 |
|
|
|
bddbc516b5
|
Merge branch 'master' into collected-small-changes
|
2020-11-29 12:26:30 -05:00 |
|
|
|
a5858e350c
|
Merge pull request #2488 from ellio167/kim-api-2.2
Update KIM.cmake for kim-api-2.2.0
|
2020-11-29 12:17:29 -05:00 |
|
|
|
357e1de919
|
Merge pull request #2477 from yafshar/kim_improvement
Misc. KIM updates
|
2020-11-29 12:17:17 -05:00 |
|
|
|
76f43f4c57
|
Merge pull request #2440 from evoyiatzis/bond_gaussian
Bond & angle styles gaussian
|
2020-11-29 10:13:51 -05:00 |
|
|
|
db3991a09d
|
Merge pull request #2391 from jstewa-snl/master
Added an electronic stopping fix to USER-MISC
|
2020-11-29 01:01:55 -05:00 |
|
|
|
5fb90694eb
|
add LAMMPS_LIB_MPI flag to COUPLE-fortran2
|
2020-11-28 17:38:29 +08:00 |
|
|
|
62f5f3a3b8
|
fix whitespace
|
2020-11-27 15:17:39 -05:00 |
|
|
|
5af15984e5
|
fix typos and remove false false positive
|
2020-11-27 15:16:32 -05:00 |
|
|
|
b162961b84
|
remove unbundled potential file (again)
|
2020-11-27 15:16:04 -05:00 |
|
|
|
1dee2debfd
|
Comment the model due to an
|
2020-11-27 11:59:24 -06:00 |
|
|
|
8df0ee0dfa
|
make new warning more gentle
|
2020-11-27 12:15:31 -05:00 |
|
|
|
fcf5f34a49
|
memory fix
|
2020-11-27 12:08:09 -05:00 |
|
|
|
5c5e55b11d
|
Update the kim model name
|
2020-11-27 09:10:42 -06:00 |
|
|
|
35f2c9bdf2
|
Several improvements to capabilities and build.
- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
|
2020-11-26 12:40:28 -07:00 |
|
