2a054c17be
- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there
...
- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
2022-06-02 23:01:54 +02:00
90add188cb
Merge pull request #3279 from schererc/develop
...
Addition of two new MANYBODY pair styles (sw/angle/table and threebody/table)
2022-06-02 14:24:44 -04:00
9d252fe0d2
remove error docs and apply clang-format
2022-06-02 12:57:45 -04:00
a74f64a737
do not allow per-atom arrays to shrink
2022-06-02 12:55:47 -04:00
79b850fc87
removed true statement to trigger segment-segment evaluation
2022-06-02 17:46:21 +01:00
fc468accf5
clang-format and removed more unused variables
2022-06-02 18:34:48 +02:00
954700dea5
Updated memory calculation and removed unused variables
2022-06-02 18:28:04 +02:00
2742517a4f
Clean up of stress/cartesian
2022-06-02 18:26:09 +02:00
1465b75f55
added weight function without gradients + weighted viscous friction for segment-segment interactions
2022-06-02 17:20:34 +01:00
8842a35c3a
added smooth cutoff to friction force based on sumw
2022-06-02 16:39:24 +01:00
9bbd252cc0
fixed missing header files + variable declarations
2022-06-02 16:18:49 +01:00
dac00dde27
removed mesolj function, moved contents back to compute + changed pair_mesocnt_viscous to prepare for segment-segment interactions with friction
2022-06-02 16:10:08 +01:00
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I removed the comment attributed to me, it is now outdated.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
da1b599589
added some optimisations to prevent unnecessary force calculations
2022-06-02 15:45:00 +01:00
5300a5aa58
Merge remote-tracking branch 'github/amoeba' into amoeba-ak
...
# Conflicts:
# src/AMOEBA/pair_amoeba.h
2022-06-02 09:10:12 -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
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
...
Apply clang-tidy and clang-format to update/modernize/simplify recently modified code
2022-06-01 19:04:43 -04:00
429cd204c4
bugfix in dipole neigh list memory usage
2022-06-01 16:26:25 -06:00
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
7d31544cc2
simplify and avoid memory access and leak issues in parallel
2022-06-01 15:04:28 -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
59eadfecc4
removed print statements
2022-06-01 17:38:03 +01:00
ee6e18f08e
Merge branch 'develop' into schererc/develop
2022-06-01 12:07:06 -04:00
b89acb15a6
fixed segment orientation for exact segmeent-segment calculation
2022-06-01 16:51:56 +01:00
a833baac80
Update pair_sw_angle_table.cpp
...
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
...
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
...
changed pair style and file name of header file from 3b/table to threebody/table
2022-06-01 15:52:46 +02:00
8dfa4a8682
Update and rename pair_sw_3b_table.cpp to pair_sw_angle_table.cpp
...
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
...
Renamed header file from sw/3b/table to sw/angle/table
2022-06-01 14:11:32 +02:00
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
...
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
3f332ab0c1
step version strings for next patch release
2022-05-31 06:51:13 -04:00
4b2509beed
Merge branch 'develop' into tip4p_bug
2022-05-30 18:54:28 +03:00
9b73c66ec6
Reduce increased comm cutoff
2022-05-30 18:44:53 +03:00
763b323f7c
added exact segment-segment calculation, energy works, forces don't and no optimisation
2022-05-29 10:55:36 +01:00
90730f0d3c
update windows version history
2022-05-29 02:01:21 -04:00
5318ce9b74
compute snapneigh gets atom and neighbor indices
2022-05-28 20:08:58 -06:00
d4f1b702a2
Working derivative extraction.
2022-05-28 10:31:45 -06:00
81c327edd8
add missing override. remove redundant functionality and disable warnings differently
...
this removes an inconsistent overload due to mismatch of arguments
2022-05-28 11:56:26 -04:00
86787cfc6c
whitespace and clang-format for headers
2022-05-28 11:28:13 -04:00
