646fe885c2
Merge branch 'develop' into boolean-bug
2022-06-29 12:25:44 -04:00
137dc6243e
whitespace
2022-06-29 12:25:15 -04:00
1fabd5a56b
change boolean = single string to an error
2022-06-29 07:49:22 -06:00
f8ddeb033c
change default is_dump_extrapolative_structures=false
...
add pair_pace.rst
2022-06-29 14:38:37 +02:00
4db7f91c48
Use utils::logical() to parse arguments.
2022-06-28 16:52:57 -06:00
1dc71ef3e3
better error strings
2022-06-28 16:38:51 -06:00
e4e9b2e49a
more consistency checks
2022-06-28 16:37:04 -06:00
4a2182ae84
Rename threebody_on to threebody_flag
2022-06-28 16:22:25 -06:00
ae235b1ef5
Boolean expression corner case
2022-06-28 16:19:06 -06:00
1fe7fdc7d6
Add more missing Kokkos data movement
2022-06-28 15:04:10 -06:00
6549ba16bf
debugging of dipole iterations
2022-06-28 13:35:49 -06:00
56e1207024
Add missing GPU <--> CPU data transfer in minimize Kokkos
2022-06-28 12:03:34 -06:00
141d09ab9b
Merge branch 'develop' into fix-mdi-aimd-enhance
...
# Conflicts:
# doc/src/fix_mdi_aimd.rst
2022-06-28 13:38:43 -04:00
7aabbba7ff
whitespace
2022-06-28 13:37:33 -04:00
a279ab3860
Prevent view bounds error when a proc has no atoms
2022-06-28 11:32:48 -06:00
f497afa763
Small tweaks
2022-06-28 08:51:42 -06:00
192c80826b
Fix small memory leak in SNAP
2022-06-28 08:51:23 -06:00
9bc1968e36
Add missing grow to Kokkos unpack_exchange
2022-06-28 08:51:07 -06:00
f65bc76326
Merge pull request #3305 from athomps/compute-grid-new
...
Compute grid for ML-SNAP
2022-06-28 09:00:38 -04:00
a9f3108f29
whitespace
2022-06-28 08:39:20 -04:00
b165c2ca08
add files to .gitignore after move to package
2022-06-28 08:39:12 -04:00
4097d295ce
Skip three-body in OpenMP version
2022-06-28 01:37:39 -06:00
b1b580cc04
Final tidying up
2022-06-27 17:03:02 -06:00
a8ba6db961
Make the threebody loop optional
2022-06-27 17:02:39 -06:00
23959d4330
pair_pace_al.cpp: use comm->me, throw more detailed error when extrapolate
...
compute_pace.cpp: comment out logmessage
2022-06-27 13:03:59 +02:00
afd8e1d060
ML-PACE.cmake: move library pace build configuration (CMakeLists.txt) to lammps-user-pace repo
...
compute_pace.cpp: comment out logmessage
2022-06-27 12:37:33 +02:00
74d1d391b5
fix comm issue with fix bitorsion
2022-06-24 18:14:07 -06:00
5023103dfb
Added placeholder get_dgrad_length2()
2022-06-24 17:42:51 -06:00
2f1d320510
Cleaned up baseline code, prior to parallelization
2022-06-24 17:02:12 -06:00
1817b12332
Merge branch 'develop' into amoeba
2022-06-24 17:01:46 -06:00
7a5410a085
support for >ELEMENTS MDI command
2022-06-24 15:09:15 -06:00
c6e12dc6d3
WIP: bevaluator_timestep_shift
2022-06-24 15:04:19 +02:00
79c7a50ffc
PairPACEActiveLearning: add flag is_dump_extrapolative_structures
...
compute_pace: add compute_scalar
2022-06-24 14:53:38 +02:00
edf40edfd9
compute_pace.cpp: add scalar max gamma per structure (extracted from MPI-managed pair pace)
...
pair_pace_al.h/cpp:
- add Compute *computePaceAtom
-add max_gamma_grade_per_structure
- use nlocal for size of per-atom extrapolation_grade_gamma[]
- bugfix with using current_atom_gamma_grade
2022-06-24 12:51:51 +02:00
14d472d691
First 3 columns are reference forces and indices, instead of last 3 columns.
2022-06-23 16:30:53 -06:00
8e3a1e84a6
More cleaning up.
2022-06-23 12:32:40 -06:00
2bc50791aa
Clean up files.
2022-06-23 12:16:42 -06:00
19dcd9c623
Merge branch 'lammps:develop' into compute-snap
2022-06-23 14:05:11 -04:00
3e4c6580ec
(WIP) add compute_pace.cpp/h
...
pair_pace_al.cpp: allocate map
2022-06-23 18:47:16 +02:00
6d6346feef
pair_pace_al.cpp: remove memory create pair:map
2022-06-23 15:19:02 +02:00
ab1913f240
- add pair_pace_al.cpp/h
...
- upgrade ML-PACE.cmake: reuse local PACE codebase or download and unarchive (default behaviour)
- pair_pace.cpp: remove unused variable, change pACE->PACE
2022-06-23 15:12:30 +02:00
114b19f620
make certain that the fix energy is properly reset to zero
2022-06-23 06:51:13 -04:00
53dd173549
Merge branch 'develop' into shake-with-minimize
2022-06-23 06:22:57 -04:00
474e6a03d0
WIP: configuring ML-PACE.cmake to work with pace/al
2022-06-23 10:43:08 +02:00
ae18e1e01c
Merge pull request #3310 from akohlmey/next_patch_release
...
Update version strings for the next patch release
2022-06-22 16:26:46 -04:00
2396c16026
Update example and docs.
2022-06-22 09:32:41 -06:00
c5999df303
remove dead code and silence compiler warning about it
2022-06-22 10:32:03 -04:00
7d49ad5924
enable remap for restarting by default, add noremap option
2022-06-21 19:42:17 -04:00
6815b27cd5
step version strings for the next patch release
2022-06-21 08:52:11 -04:00
78129f9078
update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
2022-06-20 18:23:20 -04:00
