a393569083
Merge pull request #3343 from yskmiyazaki/style-sdk-update
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Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
2022-07-15 14:54:41 -04:00
70eec9a55c
Merge pull request #3339 from jtclemm/patch_contact_atom
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Redoing groups in compute contact/atom
2022-07-15 14:47:03 -04:00
897d9de2ed
whitespace
2022-07-15 12:16:15 -04:00
62d0277f34
Merge pull request #3341 from stanmoore1/hybrid_cutoffs
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Add pair_modify option to allow separate cutoffs for each neigh list …
2022-07-13 10:51:55 -04:00
4a747fa40c
Merge branch 'develop' into amoeba
2022-07-13 03:14:39 -04:00
5087ae19c8
cross-reference neighbor multi and point out differences and benefits
2022-07-13 03:11:40 -04:00
bc79fc6fa3
Clarify docs
2022-07-12 08:26:39 -06:00
a37121d425
Merge pull request #3344 from akohlmey/read_dump_no_timestep
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Add option to read_dump that prevents resetting the timestep
2022-07-11 19:02:46 -04:00
6ffde544e1
Change default
2022-07-11 10:23:55 -06:00
1bdaf9c99f
Small tweak to clarify doc page
2022-07-11 10:22:08 -06:00
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
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Extract bispectrum gradients in compute_snap without summing over neighbors.
2022-07-09 16:28:37 -04:00
ee8fa35355
fix typo
2022-07-09 16:07:55 -04:00
796bc28f94
changed rstfile names, style names, and description about FF for SPICA
2022-07-08 16:54:01 +09:00
ae615eb815
More whitespace in docs
2022-07-07 16:53:20 -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
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
b47e5a8d5b
Finalized doc page
2022-07-07 13:36:22 -06:00
c838c9da6f
Cleaned up language
2022-07-07 11:43:39 -06:00
9975eecd2a
Fix merge conflicts
2022-07-07 09:11:28 -06:00
569136e160
Redoing groups in compute contact/atom
2022-07-06 14:35:16 -06:00
1599afc623
clarify how reaxff/species decides when to reneighbor
2022-07-06 00:45:36 -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
e4c798674f
Merge branch 'develop' into amoeba-ak
2022-07-02 22:02:07 -04:00
57a569eb3b
Merge remote-tracking branch 'github/amoeba' into amoeba-ak
2022-07-02 21:58:15 -04:00
6f3f1dba6e
more documentation tweaks
2022-07-02 19:05:58 -04:00
f38a417a32
restore user facing keyword back to "threebody" defaulting to "on"
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also some minor updates:
- streamline description in the documentation, add links/references
- print message when disabling threebody terms
- improve error messages, simplify argument processing
2022-07-02 17:08:22 -04:00
f826d175f0
Merge branch 'develop' into jkelowitt/develop
2022-07-02 12:13:57 -04:00
8e4b3fd41b
Merge pull request #3328 from stanmoore1/kk_meam_release
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Add Kokkos version of pair MEAM
2022-07-02 03:51:51 -04:00
581503888f
Updated docs.
2022-07-01 21:07:19 -06:00
4012897bff
whitespace fixes and clang-format
2022-07-01 21:19:12 -04:00
146b00c395
Merge pull request #3307 from lammps/fix-mdi-aimd-enhance
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MDI package enhancements
2022-07-01 20:48:40 -04:00
ae7215037d
Finish porting pair MEAM to Kokkos
2022-07-01 11:20:51 -06:00
957a8c85a9
formatting corrections and minor tweaks to the Argon viscosity howto
2022-07-01 09:26:23 -04:00
41bb5850b3
Fixed temperature in argon GK example
2022-07-01 00:36:43 -04:00
454c39ae21
Invert skipping flag logic. Update keyword and doc to match.
2022-06-30 14:21:11 -06:00
419460f13b
Note limitations on threebody in doc
2022-06-30 13:30:26 -06:00
bb3cd71e77
Merge branch 'develop' into collected-small-fixes
2022-06-29 16:43:47 -04:00
646fe885c2
Merge branch 'develop' into boolean-bug
2022-06-29 12:25:44 -04:00
1fabd5a56b
change boolean = single string to an error
2022-06-29 07:49:22 -06:00
7317c5de38
Merge branch 'develop' into collected-small-fixes
2022-06-29 05:13:24 -04:00
9a05cd3e98
Fix gramatical errors
2022-06-28 16:59:32 -06:00
e4e9b2e49a
more consistency checks
2022-06-28 16:37:04 -06:00
e8c2dcc693
Fix doc example and doc note.
2022-06-28 16:25:35 -06:00
03962ba0f4
fix spelling in MDI docs
2022-06-28 13:58:42 -04:00
141d09ab9b
Merge branch 'develop' into fix-mdi-aimd-enhance
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# 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
f65bc76326
Merge pull request #3305 from athomps/compute-grid-new
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Compute grid for ML-SNAP
2022-06-28 09:00:38 -04:00
