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
0eb3c01eb8
Added false positives
2021-01-02 17:14:17 -07:00
15a599102d
Updated doc pages
2021-01-02 17:02:38 -07:00
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
0a4bee5cd9
parse the shift option only for basic tersoff class and reject for others
2020-12-25 15:20:02 +02:00
ab5a1f229e
Merge pull request #2538 from akohlmey/next-patch-release
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Step version strings for the next patch release
2020-12-24 10:30:13 -05:00
9b6ba42c19
revise the doc of Tersoff potential accordingly
2020-12-24 16:45:22 +02:00
ddeae8a3ba
step version string one more time
2020-12-23 20:15:52 -05:00
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
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
6fd7d584c2
move release date
2020-12-23 01:05:52 -05:00
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
7c7f13faf5
step version strings for the next LAMMPS release
2020-12-21 10:21:53 -05:00
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
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
79833f9b83
Merge pull request #2521 from rbberger/python_package
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Turn LAMMPS Python module into Python package
2020-12-17 17:06:03 -05:00
09023edc98
small python installation docs update
2020-12-17 16:41:18 -05:00
f9f9c37bd2
Update docs
2020-12-17 11:57:40 -05:00
5ddeb45c0a
whitespace
2020-12-17 09:25:54 -05:00
a1b7d263c2
Modify the expresion of Tersoff Potential to include Tersoff/shift
2020-12-17 11:08:00 +02:00
b36363e0fb
Merge pull request #2505 from akohlmey/collected-small-changes
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Collected small changes
2020-12-16 23:24:07 -05:00
ed0f045465
Merge pull request #2515 from PabloPiaggi/patch-1
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Update temp/csvr manual
2020-12-16 23:18:54 -05:00
f7e0bd45f3
Merge pull request #2520 from akohlmey/add-pgi-preset
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Add a CMake preset and some workarounds for using PGI (Nvidia) compilers with LAMMPS
2020-12-16 21:30:04 -05:00
f434797a3e
Modify Tersoff/shift as a derived class
2020-12-16 16:30:16 +02:00
7a9d6611d9
add false positive
2020-12-15 20:36:27 -05:00
3103fe85f6
Update Python_module.rst
2020-12-15 19:16:29 -05:00
94cbee7710
Document the cmake KIM_EXTRA_UNITTESTS option
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Document KIM_EXTRA_UNITTESTS option and it's pre-requisites.
2020-12-15 15:50:15 -06:00
f7dc7e3f3f
add preset for use with PGI compilers (tested with version 20.11)
2020-12-15 14:31:40 -05:00
a7fa4739f5
update reference
2020-12-15 11:39:14 -05:00
40d260dcc6
Remove word kinetic
2020-12-14 18:45:46 -05:00
65d1594474
Fix typo and adjust grammar
2020-12-14 08:39:27 -05:00
524302e6e6
whitespace
2020-12-13 00:07:48 -05:00
623f674ee5
Merge branch 'master' into collected-small-changes
2020-12-13 00:07:24 -05:00
dbdb108512
update temp/csvr manual
2020-12-10 15:18:48 -05:00
