3747a28774
Remove symbolic link directory
2022-07-07 17:04:20 -06:00
5bca3fd0b0
Remove an output file
2022-07-07 17:00:52 -06:00
ae615eb815
More whitespace in docs
2022-07-07 16:53:20 -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
dcf9082591
Makefile.lammps: add empty line
...
Install.py: remove older versions
2022-07-07 23:35:58 +02:00
d21c933ae0
- rename pair_style pace/al to pace/extrapolation
...
- 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
3b41ec7d9b
uniformly rename pair_style, compute and dump to pace/extrapolation
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add doc
2022-07-07 23:28:12 +02:00
f4ece2e828
change length of ubi run
2022-07-07 15:02:48 -06:00
b2b0704648
new log files
2022-07-07 15:01:55 -06:00
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
78c1e01e13
Merge pull request #3316 from jkelowitt/develop
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Add Stillinger-Weber Three-body loop optional keyword argument
2022-07-07 16:31:52 -04:00
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
c488db6fe0
Merge branch 'compute-snap-apt-2' of github.com:rohskopf/lammps into HEAD
2022-07-07 11:46:24 -06:00
c838c9da6f
Cleaned up language
2022-07-07 11:43:39 -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
6b22886064
small docs fixes
2022-07-07 10:39:11 -04:00
4aa0132860
cosmetic
2022-07-07 10:35:34 -04:00
66c1d8bbca
update unit test
2022-07-07 09:01:16 -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
1599afc623
clarify how reaxff/species decides when to reneighbor
2022-07-06 00:45:36 -04:00
40cc4fa510
Fix some errors in fix_mdi_qm.cpp
2022-07-05 19:09:23 +00:00
67e29fc766
add metadata tags to the .key files too.
2022-07-05 11:20:15 -04:00
378c5c1687
silence compiler warnings
2022-07-05 11:03:48 -04:00
212048d4cc
modernize tinker2lmp scripts so they run with both python2.7 and python3.x
2022-07-05 08:09:24 -04:00
89e0989522
add UNITS: and DATA: metadata tags to force field files
2022-07-05 07:11:09 -04:00
f58d413fbd
Update test examples and script to be more in line with other LAMMPS examples
2022-07-05 06:59:31 -04:00
574818c3e9
add unit test for utils::join_words()
2022-07-05 00:27:28 -04:00
f1b14fa4a2
improve formatting
2022-07-05 00:16:31 -04:00
7229c4eb43
refactored file parsing
2022-07-05 00:02:37 -04:00
5331fa7a58
fix documentation issues (spelling, references, non-ASCII chars)
2022-07-04 19:09:56 -04:00
de08609634
add join_words() utility function
2022-07-04 18:26:59 -04:00
e13027787b
simplify parsing of PRM file section header
2022-07-04 13:36:14 -04:00
b8acd2e31d
Merge pull request #3329 from stanmoore1/kk_update_3.6.1
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Update Kokkos library in LAMMPS to v3.6.1
2022-07-04 10:43:55 -04:00
75667718ac
simplify printing errors
2022-07-03 06:54:33 -04:00
6579728622
apply include file conventions
2022-07-03 06:54:22 -04:00
82c467d79f
remove debug code
2022-07-03 06:53:13 -04:00
