|
|
877f4e7e29
|
Fix issue with KSpace slab correction energy with non-neutral systems
|
2022-10-11 09:43:18 -06:00 |
|
|
|
67f6adebb7
|
whitespace fixup with dynamic casts
|
2022-09-10 13:26:38 -04:00 |
|
|
|
7e6bd892ed
|
apply clang-format
|
2022-09-10 03:29:32 -04:00 |
|
|
|
cfc8137d2d
|
add check to atom style dielectric code so it will only run with dielectric pair styles
|
2022-09-08 23:24:56 -04:00 |
|
|
|
1fe8354c20
|
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
|
2022-09-08 21:46:13 -04:00 |
|
|
|
0e5c758fb8
|
fixes for OPENMP versions of dielectric pair styles
|
2022-08-28 05:05:28 -04:00 |
|
|
|
25ca4317be
|
re-introduce factor 1/2 where the average local dielectric constant is used
|
2022-08-26 05:24:19 -04:00 |
|
|
|
54d617b257
|
silence compiler warnings
|
2022-08-23 14:21:00 -04:00 |
|
|
|
1d25379ad0
|
synchronize code between DIELECTRIC package and OPENMP versions
|
2022-08-19 22:30:49 -04:00 |
|
|
|
d02ff1d70e
|
correct force and energy tally for using full neighbor lists and newton on/off
|
2022-08-19 16:33:55 -04:00 |
|
|
|
aa1762b815
|
bugfix for writing data files with atom style dielectric
|
2022-08-19 16:18:13 -04:00 |
|
|
|
1473f760f8
|
Fixed a few oversights and typos
|
2022-08-13 13:07:31 -05:00 |
|
|
|
29e1595fb4
|
Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
|
2022-08-13 04:51:54 -05:00 |
|
|
|
0dc486c90b
|
fix bug introduced during stringification
|
2022-06-04 05:00:28 -04:00 |
|
|
|
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 |
|
|
|
78c10bac4a
|
clang-format update
|
2022-04-23 13:08:11 -04:00 |
|
|
|
79a7d2abf6
|
remove error docs from header files
|
2022-04-22 23:31:15 -04:00 |
|
|
|
aed7bafac0
|
Merge pull request #3217 from akohlmey/atomvec-strings
Refactor Atom and AtomVec classes to use std::string and std::vector for setting up per-atom data
|
2022-04-22 22:03:26 -04:00 |
|
|
|
c820eeb118
|
re-apply clang-format
|
2022-04-17 17:47:31 -04:00 |
|
|
|
7c64ff6634
|
Improved the precision of the conversion factor epsilon0e2q, added more options for units, ensured that qqrd2e be included in efield in several pair styles, and updated the fix polarize doc page
|
2022-04-17 12:01:41 -05:00 |
|
|
|
26f6976568
|
move errorfunction complement approximation factor into shared namespace
|
2022-04-14 16:47:38 -04:00 |
|
|
|
8b31edb102
|
programming style updates and clang-format applied
|
2022-04-14 16:47:10 -04:00 |
|
|
|
81e203b5fa
|
only allow "lj" and "real" units for now
|
2022-04-14 16:43:59 -04:00 |
|
|
|
4380ed23d1
|
documentation and LAMMPS homepage URL updates
|
2022-04-14 15:55:22 -04:00 |
|
|
|
095c610a3f
|
no more need to explicitly initialize empty fields
|
2022-04-14 12:00:56 -04:00 |
|
|
|
b16d48aa41
|
"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
|
2022-04-14 11:06:10 -04:00 |
|
|
|
616349c27b
|
Merge branch 'develop' into dielectric-updates
|
2022-04-12 16:33:02 -05:00 |
|
|
|
ef53298f7c
|
Added the omp version of pair lj/cut/coul/debye/dielectric
|
2022-04-11 15:45:12 -05:00 |
|
|
|
b05aadf877
|
Allowed to set the atom local dielectric values (epsilon)
|
2022-04-11 14:18:43 -05:00 |
|
|
|
8161dff58a
|
Added pair style lj/cut/coul/debye/dielectric, added conversion factor epsilon02eq for real units
|
2022-04-11 10:54:41 -05:00 |
|
|
|
200b4f13c7
|
use dynamic cast instead of c-style cast when casting from base type to derived class
|
2022-04-10 18:18:06 -04:00 |
|
|
|
39b316729b
|
use auto type when assigning from cast or using new
|
2022-04-10 18:16:36 -04:00 |
|
|
|
dfbeedfded
|
convert more neighbor list requests to the new API
|
2022-03-08 12:39:05 -05:00 |
|
|
|
de4a9f268e
|
rename reverse communication calls
|
2022-02-21 21:18:28 -05:00 |
|
|
|
4c0192cae1
|
rename forward communication functions for pair, fix, compute, and dump
|
2022-02-21 21:15:10 -05:00 |
|
|
|
4ea4bee30c
|
apply virtual and override keywords consistently
|
2022-02-10 16:55:35 -05:00 |
|
|
|
06beb28d7d
|
Apply override to Pair classes
|
2022-01-21 16:13:49 -05:00 |
|
|
|
ff3f762499
|
Apply override to Fix classes
|
2022-01-21 14:45:53 -05:00 |
|
|
|
f83271aa40
|
Apply override to Compute classes
|
2022-01-21 13:23:36 -05:00 |
|
|
|
5e37f9d5a7
|
Apply override to KSpace classes
|
2022-01-20 17:14:33 -05:00 |
|
|
|
b45a6d7720
|
Apply override to AtomVec classes
|
2022-01-19 17:31:41 -05:00 |
|
|
|
2fba6b44e4
|
use '= default' when default functions should be used
|
2021-10-13 23:59:05 -04:00 |
|
|
|
1ba77e1629
|
apply utils::logical() in more places
|
2021-09-21 14:15:02 -04:00 |
|
|
|
bca99f684f
|
update list and order of include files from include-what-you-use analysis
|
2021-09-18 14:16:48 -04:00 |
|
|
|
385220fd4b
|
format changes
|
2021-09-17 22:50:15 -04:00 |
|
|
|
a519dc3e9a
|
make DIELECTRIC package use of GridComm compatible with new version
|
2021-08-26 16:33:39 -06:00 |
|
|
|
9a19a814e4
|
apply clang-format to packages
|
2021-08-23 21:06:33 -04:00 |
|
|
|
75214f1eeb
|
Merge pull request #2857 from akohlmey/update-formatted-output
Modernize formatted output and string handling in packages
|
2021-07-30 12:50:25 -04:00 |
|
|
|
b5830b672a
|
simplify logging code
|
2021-07-29 14:18:38 -04:00 |
|
|
|
32be894ae2
|
silence compiler warnings
|
2021-07-28 16:16:22 -04:00 |
|
