a6261d75b9
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
d6d8a2cd8a
correctly determine when to create "rootworld" communicator
2024-01-20 10:52:20 -05:00
0d8623c3f2
simplified logic from clang-tidy
2023-03-26 21:33:37 -04:00
7ac611b671
enable and apply clang-format
2023-01-12 18:51:45 -05:00
a6234ab3be
move enum to .cpp file and away from header
2023-01-12 18:50:34 -05:00
c8f380ffbb
small changes- still not compiling on Windows...
2023-01-12 21:24:40 +01:00
bdf6cdd327
found two or -> ||
2023-01-12 18:34:54 +01:00
b7db402c2d
post-axel updates
2023-01-12 18:30:15 +01:00
6113bd5aa4
small clean up
2022-12-12 11:30:21 +01:00
1d601f23b1
terse screen output
2022-12-09 16:49:30 +01:00
434685f439
small addition
2022-12-09 16:35:51 +01:00
0007788e01
cleaner, minimal changes
2022-12-07 14:20:45 +01:00
8dd9682ce2
remove iostream
2022-12-05 15:28:35 +01:00
978db4b737
even simpler, still works
2022-12-05 15:19:33 +01:00
d69f22176f
a version which works in initial tests
2022-12-05 15:16:40 +01:00
1048c26900
working but not always optimal..
2022-12-05 14:07:03 +01:00
0d2e0f5b36
working ?
2022-12-05 13:58:05 +01:00
7b818ace88
NEARLY working E_neb
2022-12-04 17:20:41 +01:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
080662683d
use tokenizer to read neb initial replica files
2022-03-22 20:54:42 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
ceed9284c1
Merge branch 'master' into collected-small-changes
2020-09-04 13:32:47 -04:00
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
8468f4ab2e
fix missing comparison and thus reduce memory use in serial case
2020-09-02 11:12:15 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
3a0ae83c96
apply simplifications to standard packages
2020-06-29 00:06:28 -04:00
13d4fbdcfb
clean up includes in QEQ, REPLICA, and RIGID packages
2019-07-07 16:27:59 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
2e70541134
consistent formatting: replace '}else' with '} else'
2018-12-29 14:50:26 -05:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
a672874186
Update comment
...
Clarify the comment as to why this else branch was added and what this represents.
2018-02-21 10:04:13 +01:00
a8a38216ae
added old tangent to fix_neb for AGNI potential
2018-02-20 10:06:24 -05:00
9a71efc5d5
fix neb bugfix from Emile Maras
...
NEB was not working fine when using multiple proc
per replica and the keywords last/efirst or last/efirst/middle
I have corrected this in the enclosed fix_neb.cpp
I also slightly modified the nudging for this free end so that
it would be applied only when the target energy is larger than
the energy. Anyway if the target energy is lower than the energy,
the replica should relax toward the target energy without adding
any nudging.
I also modified the documentation according to this change.
2017-12-13 15:19:46 -05:00
be25a7d9a4
updated comment for fix neb by steve
2017-08-08 20:37:20 -04:00
d2610d9e7c
minor changes to NEB doc pages and examples
2017-06-20 08:19:23 -06:00
8988b692a3
modified the documentation, first and last freeend can have different spring constants
2017-06-19 16:30:42 +02:00
c97415aefa
corrected the initial free end
2017-06-19 14:57:39 +02:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
e03cc99467
made the command options more lammps standard style
2017-06-02 23:42:16 +02:00
c904cfb8bc
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
2017-05-29 15:49:04 +02:00
c801cdd81f
some more formatting cleanup in fix neb
2017-05-22 22:33:14 -04:00
62601678cd
when growing arrays with reallocate, always check against atom->nmax and not atom->nlocal or else these arrays may be of inconsistent size and communication can lead to data corruption
2017-05-22 17:16:19 -04:00
081910adbc
do not try to free null communicators
2017-05-22 17:15:14 -04:00
7185db98b4
NEBLongRange was incorrectly set to false by default. revert to true.
2017-05-22 17:13:38 -04:00
