97824a6d46
Fix logic issue
2022-07-11 09:04:51 -06:00
35afe94ec1
fixed a line in CG-SPICA/README
2022-07-11 11:52:45 +09:00
aa11935e88
updated .gitignore and Purge.list, and author info, and added URL to the SPICA web.
2022-07-11 11:38:31 +09:00
bf6ad1bb45
add option to read_dump that prevents resetting the timestep
2022-07-10 05:00:03 -04:00
1ba2b56745
Merge pull request #3342 from rohskopf/compute-snap-apt-2
...
Extract bispectrum gradients in compute_snap without summing over neighbors.
2022-07-09 16:28:37 -04:00
9f309d56fe
a few more programming style changes
2022-07-09 16:06:21 -04:00
6e34856c77
Merge branch 'develop' into feature_pace-al
2022-07-09 15:14:20 -04:00
81e5560682
rename confusing "natoms" variable. align with pair style pace.
2022-07-09 02:01:09 -04:00
70d8146b69
use correct evflag versions
2022-07-09 02:00:39 -04:00
a5a2b4023e
simplify and apply clang-format
2022-07-08 22:17:19 -04:00
7b7ae55238
small fix, idcreate and idbreak are already deleted in destructor now
2022-07-08 15:39:30 -04:00
b4424e77b1
More cosmetic changes 2
2022-07-08 13:32:51 -06:00
e7f11a82ac
More cosmetic changes
2022-07-08 13:24:26 -06:00
45a02e5239
Cosmetic changes
2022-07-08 13:07:49 -06:00
ba2999dfbb
Whitespace
2022-07-08 10:04:33 -06:00
31d88618c6
Initialize variable
2022-07-08 09:58:42 -06:00
d6426d5e42
Small tweak
2022-07-08 09:50:19 -06:00
8aa55bfab1
Merge branch 'style-sdk-update' of github.com:yskmiyazaki/lammps into style-sdk-update
2022-07-08 22:01:06 +09:00
ec45c57181
changed reference paper info.
2022-07-08 22:00:34 +09:00
be0f4917c2
Merge branch 'lammps:develop' into style-sdk-update
2022-07-08 19:57:44 +09:00
07633622e6
changed file names and added a lj12-5 function type in OPENMP pkg.
2022-07-08 18:18:39 +09:00
60b189672e
changed file names and added a lj12-5 function type in KOKKOS pkg.
2022-07-08 18:09:37 +09:00
116098022f
changed file names and added a lj12-5 function type in GPU pkg.
2022-07-08 18:04:04 +09:00
311596fb4f
changed CG-SDK to CG-SPICA and added a lj12-5 function type.
2022-07-08 17:55:15 +09:00
763aa632d9
changed 'sdk' to 'spica'
2022-07-08 17:36:34 +09:00
be25a83210
Merge pull request #3340 from akohlmey/coul-slater-exclusions
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Correct excluded force and energy term for pair style coul/slater/long
2022-07-08 03:57:43 -04:00
9e93eda19a
Format
2022-07-07 17:23:58 -06:00
fcb6058811
More formatting
2022-07-07 16:51:11 -06:00
de274cddef
Add pair_modify option to allow separate cutoffs for each neigh list with pair hybrid/overlay
2022-07-07 16:48:03 -06:00
87acd69b71
More whitespace fixes
2022-07-07 16:44:57 -06:00
d21c933ae0
- rename pair_style pace/al to pace/extrapolation
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- PairPACEExtrapolation do not instantiate special compute and dump pace/extrapolation classes. This is user responsibility now.
- add is_set_energies_forces option to control updating Pair::evdwl and Pair::f
- add dump_pace_extrapolation.h/cpp
- DumpPACEExtrapolation::write() dump only if
1) extrapolation grades were computed on current timestep AND
2) max extrapolation grade > gamma_lower_bound
- ComputePACEExtrapolation::invoke_compute_extrapolation_grades: does not update energies/forces/stresses, called when compute and pair_style pace/extrapolation not syncronize
2022-07-07 23:35:27 +02:00
a79e9bc204
clean up log files
2022-07-07 14:53:45 -06:00
7d06ee9aa7
Merge pull request #3298 from jrgissing/reaxff_species_delete_keyword
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Reaxff species 'delete' keyword
2022-07-07 16:37:43 -04:00
6280c81151
Merge pull request #3323 from lammps/long-string-variables
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Optimizations to input class for reading very long lines
2022-07-07 16:35:16 -04:00
6100e1fafb
code tweaks and update of examples
2022-07-07 14:33:19 -06:00
d2ffc9dae8
programming style updates, fix memory leaks and uninitialized access
2022-07-07 15:57:14 -04:00
79620c5303
Whitespace
2022-07-07 13:53:46 -06:00
9aa819d91e
Put compute_snap back
2022-07-07 13:46:01 -06:00
b47e5a8d5b
Finalized doc page
2022-07-07 13:36:22 -06:00
5496781ecd
Optimizing group filters
2022-07-07 12:44:36 -06:00
63c048ef59
simplify, modernize, and apply clang-format
2022-07-07 13:32:04 -04:00
0bae7108b5
Whitespace and format
2022-07-07 11:09:10 -06:00
9975eecd2a
Fix merge conflicts
2022-07-07 09:11:28 -06:00
4aa0132860
cosmetic
2022-07-07 10:35:34 -04:00
fc508bc7b1
apply clang-format
2022-07-07 08:59:49 -04:00
14299b36ba
correct force and energy for excluded pairs
2022-07-07 08:59:08 -04:00
569136e160
Redoing groups in compute contact/atom
2022-07-06 14:35:16 -06:00
b7457fe834
Initial commit for pair style srp-react files
2022-07-06 10:55:14 -04:00
40cc4fa510
Fix some errors in fix_mdi_qm.cpp
2022-07-05 19:09:23 +00:00
378c5c1687
silence compiler warnings
2022-07-05 11:03:48 -04:00
