2742517a4f
Clean up of stress/cartesian
2022-06-02 18:26:09 +02:00
7a02043f18
update docs to list examples and include links to the tutorials
2022-06-02 12:11:10 -04:00
04586e634e
Remove trailing whitespace from Lepton per suggestion from @akohlmey
2022-06-02 11:52:39 -04:00
6c375ffade
Update PDF Colvars manual
2022-06-02 11:48:19 -04:00
3a1423dc48
Update Colvars to 2022-05-24 and copy of Lepton library
...
One bugfix for the Colvars library in the ABF method, and update of the copy
of the Lepton library as per the OpenMM repository.
List of relevant PR.
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 482 Fix integer overflow in log_gradient_finite_diff and gradient_finite_diff
https://github.com/Colvars/colvars/pull/482 (@HanatoK)
2022-06-02 11:24:04 -04:00
5a4688ed44
Update pair_pace.cpp
2022-06-02 09:05:15 -06:00
fdc8bcfbfc
I removed the comment attributed to me, it is now outdated.
2022-06-02 09:03:16 -06:00
e214013a91
tweak epsilon to avoid failure on FreeBSD
2022-06-02 07:53:41 -04:00
8e415f0c00
try to enforce QUIP submodule update strategy
2022-06-01 22:26:35 -04:00
c028dcbdf7
small tweak
2022-06-01 22:14:04 -04:00
e36620059d
simplify, apply clang-format
2022-06-01 22:08:35 -04:00
866391e830
modify so pair style pace will work as pair style hybrid substyle
2022-06-01 21:56:13 -04:00
9f021ba490
whitespace
2022-06-01 21:54:33 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
30ae7fe66b
Merge pull request #3285 from akohlmey/clang-format-clang-tidy
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Apply clang-tidy and clang-format to update/modernize/simplify recently modified code
2022-06-01 19:04:43 -04:00
bf9b79b734
Merge pull request #3284 from stanmoore1/kk_3280
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Port changes in #3280 to Kokkos
2022-06-01 18:54:58 -04:00
4bf90988e2
Fix bug when comparing equal tags
2022-06-01 14:52:07 -06:00
b45117655e
move patch release date
2022-06-01 16:13:45 -04:00
217b070204
add unit tests
2022-06-01 15:31:49 -04:00
7d31544cc2
simplify and avoid memory access and leak issues in parallel
2022-06-01 15:04:28 -04:00
8a055fdcfa
merge with third manybody table example and provide updated log files
2022-06-01 15:04:07 -04:00
b9b0d7207c
apply clang-format
2022-06-01 14:24:23 -04:00
edea4fa9a2
fix memory allocation/communication issues. avoid memory leaks.
2022-06-01 14:23:30 -04:00
8e9071b01f
move and update threebody/table examples
2022-06-01 14:22:53 -04:00
ee6e18f08e
Merge branch 'develop' into schererc/develop
2022-06-01 12:07:06 -04:00
b85b3e1f4c
fix doc file names and links
2022-06-01 12:06:56 -04:00
95a979c657
examples/PACKAGES: rename pair_sw_3b_table to pair_sw_angle_table
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including all input and documentation files
2022-06-01 16:34:10 +02:00
e8d9bf0507
examples/PACKAGES: renamed pair_3b_table to pair_threebody_table
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including all input and documentation files
2022-06-01 16:30:37 +02:00
3a19b1eb4b
Update pair_style.rst
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pair_style.rst: update due to name changes from 3b/table to threebody/table and sw/3b/table to sw/angle/table
2022-06-01 16:16:13 +02:00
f6fab8365a
Update Commands_pair.rst
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Commands_pair.rst: update due to name change from 3b/table to threebody/table and sw/3b/table to sw/angle/table
2022-06-01 16:14:37 +02:00
64d67f7604
Update pair_sw_angle_table.rst
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pair_sw_angle_table.rst: minor correction
2022-06-01 16:12:13 +02:00
c1e301ac1a
Update pair_3b_table.rst
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changed documentation and file name from pair style 3b/table to threebody/table
2022-06-01 16:11:47 +02:00
a833baac80
Update pair_sw_angle_table.cpp
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Minor correction in pair_sw_angle_table.cpp
2022-06-01 16:04:09 +02:00
187ccdd222
Update and rename pair_3b_table.cpp to pair_threebody_table.cpp
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changed pair 3b/table to pair threebody/table including name of .cpp file
2022-06-01 16:03:06 +02:00
5756dedfed
Update and rename pair_3b_table.h to pair_threebody_table.h
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changed pair style and file name of header file from 3b/table to threebody/table
2022-06-01 15:52:46 +02:00
ebce66389e
Update and rename pair_sw_3b_table.rst to pair_sw_angle_table.rst
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changed documentation and file name from sw/3b/table to sw/angle/table
2022-06-01 14:24:40 +02:00
8dfa4a8682
Update and rename pair_sw_3b_table.cpp to pair_sw_angle_table.cpp
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Changed .cpp file for pair style sw/3b/table to sw/angle/table
2022-06-01 14:20:30 +02:00
25f24fbab1
Update and rename pair_sw_3b_table.h to pair_sw_angle_table.h
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Renamed header file from sw/3b/table to sw/angle/table
2022-06-01 14:11:32 +02:00
9da3dd796a
delete undesired default members instead of making them inaccessible
2022-06-01 02:30:25 -04:00
5abb6c76af
small tweak
2022-06-01 02:13:02 -04:00
ef6c48dad7
Whack tabs
2022-05-31 14:53:17 -06:00
b675372d99
Use MIN_SINE and add comment
2022-05-31 14:44:18 -06:00
234b9f180a
use clang-tidy and clang-format to update/modernize/simplify code
2022-05-31 14:46:57 -04:00
3b4e698421
Merge branch 'develop' of github.com:lammps/lammps into kk_3280
2022-05-31 12:38:03 -06:00
77835a4258
Port changes in #3280 to Kokkos
2022-05-31 12:36:04 -06:00
7c0c7ce93c
Merge pull request #3281 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2022-05-31 13:10:35 -04:00
b8599ccb42
fix small local vs. ghost atom access inconsistency in pair style bop
2022-05-31 11:52:16 -04:00
de5c2629ac
small tweak
2022-05-31 06:53:19 -04:00
3f332ab0c1
step version strings for next patch release
2022-05-31 06:51:13 -04:00
cc86e9e8a8
remove windows+gcc test (for now)
2022-05-29 19:56:39 -04:00
