0b14770468
merge with current master
2021-01-11 16:13:33 -07:00
cbca189490
Merge branch 'master' into tersoff-shift
2021-01-11 04:30:11 -05:00
9ce477dd3f
Merge branch 'master' into citation-refactor
2021-01-08 18:32:30 -05:00
6428e542db
document updated citation reminder
2021-01-08 18:29:15 -05:00
d5f34f6296
Examples and documentation
2021-01-08 15:27:23 -07:00
48e1d202fe
refactor to use read_data local lmap
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also add errors to enforce order of read_data sections
2021-01-07 10:37:24 -05:00
ae3bcff4b6
Merge branch 'master' into collected-small-changes
2021-01-05 15:24:00 -05:00
d6ff307390
Merge pull request #2532 from stanmoore1/kk_pair_fix_comm
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Add more granular control of Kokkos pair and fix comm
2021-01-05 15:20:50 -05:00
973c230185
Update chunksize
2021-01-05 08:29:47 -07:00
612d49d69d
update docs a bit more
2021-01-04 23:02:17 -05:00
47b4504917
Merge branch 'master' into tersoff-shift
2021-01-04 22:19:59 -05:00
dd69e26cb5
Added clarification of threebody typing of R
2021-01-02 19:51:23 -07:00
15a599102d
Updated doc pages
2021-01-02 17:02:38 -07:00
eef28b58ab
remove extra word
2020-12-30 08:55:32 -05:00
bc0b963f98
remove extra empty line
2020-12-29 20:25:42 -05:00
086ac30267
whitespace
2020-12-29 10:21:14 -05:00
427d037747
Merge pull request #2508 from athomps/mliappy3
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Add support for Python based models to the MLIAP package
2020-12-29 09:59:43 -05:00
795bd40318
Resolving merge conflicts
2020-12-26 13:58:24 -07:00
0a4bee5cd9
parse the shift option only for basic tersoff class and reject for others
2020-12-25 15:20:02 +02:00
3ada956897
Merge branch 'master' of https://github.com/lammps/lammps into kk_pair_fix_comm
2020-12-24 08:08:19 -07:00
9b6ba42c19
revise the doc of Tersoff potential accordingly
2020-12-24 16:45:22 +02:00
41d6648ac9
Merge pull request #2504 from jrgissing/bond/react-add-logic-to-constraints
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Bond/react: add logic to constraints
2020-12-23 15:39:30 -05:00
320c32448c
Fix merge conflicts
2020-12-23 10:53:19 -07:00
06d7e5ab02
Merge pull request #2533 from akohlmey/pair-only-suffix
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Add pair/only option for accelerator styles
2020-12-23 12:30:39 -05:00
181ff5298f
Merge pull request #2483 from z-gong/tgnh
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Temperature-grouped Nose-Hoover thermostat for Drude polarizable model
2020-12-23 11:39:33 -05:00
37063ab61f
Small tweaks
2020-12-23 09:22:27 -07:00
ddfa5c3e87
document pair/only keyword to package command
2020-12-23 10:09:54 -05:00
bfb85d3cb4
Fix typo in docs
2020-12-22 14:37:34 -07:00
3162618512
Update docs
2020-12-22 14:24:24 -07:00
ecc98cc05f
Merge branch 'master' of https://github.com/lammps/lammps into kk_pair_fix_comm
2020-12-22 09:19:18 -07:00
60dc9f6187
Update docs
2020-12-22 09:19:11 -07:00
d07cf22ac5
use parsed-literal sections to reduce spellchecking variable names
2020-12-22 10:25:40 -05:00
75eadabaf0
change ordering of sub sections
2020-12-22 08:02:28 -07:00
a1c5ed93ab
new Developer_notes doc page
2020-12-21 17:13:32 -07:00
e7fa0a6bac
Changes to MLIAP python
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- update lammps python package to use setuptools
- refactor MLIAP classes into lammps python package
lammps.mliap package
- change TorchWrapper to use dtype and device as arguments
- turn activation of mliappy into functions (was a class)
- add a check to see if python interpreter is compatible
with python lib calls internal to lammps
mliap_model_python_couple.pyx:
- load models ending in '.pt' or '.pth' with pytorch rather than pickle
2020-12-21 11:51:10 -07:00
5a3cb38705
Made requested changes to fix propel/self. Last thing to change would be to re-introduce the types keyword into this fix if that was deemed to be best.
2020-12-21 10:58:27 +00:00
800ff0f1c2
update spelling/grammar and false positives
2020-12-20 15:02:59 -05:00
24e2166357
add missing references
2020-12-20 15:02:01 -05:00
2e33887d0b
Merge branch 'master' into tgnh
2020-12-20 14:48:49 -05:00
129210c7a0
Updated examples and docs, and added basic brownian dynamics integrator (no rotational degrees of freedom).
2020-12-20 17:38:32 +00:00
05ecf86134
Made changes to propel/self. Kept all features of previous version (and tested they stayed the same), but additionally added dipole option for direction of self-propulsion. Also updated examples.
2020-12-20 16:39:04 +00:00
c1e3bc5794
Updating to master
2020-12-19 15:28:02 -07:00
4c1f449350
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
a13f70790a
spelling
2020-12-18 23:02:28 -05:00
2022dc0aa9
whitespace fixes
2020-12-18 22:45:26 -05:00
9f206b471e
Merge branch 'master' into collected-small-changes
2020-12-18 22:41:27 -05:00
09028b27d4
Merge pull request #2423 from jtclemm/multi_ishan
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Extend multi style neighbor lists to finite-sized particles
2020-12-18 22:39:01 -05:00
71e340a792
Adding multi+granular note in neighbor documentation
2020-12-18 17:56:51 -07:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
6035c53bb7
Merge branch 'master' into collected-small-changes
2020-12-17 17:41:46 -05:00
