c6fdd8ddb6
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
810698dc07
Skip neighbor folding at first call
...
There may be issues due to the fact that the NL is initialized
with the LAMMPS data file, that does not have to be the same
as the starting config in i-PI
2024-07-05 09:07:30 +02:00
0d54f99fc0
Fixed a nasty bug when running the ipi interface with many MPI workers
...
Looks like the migrate() call should happen before trajectory folding
2024-07-04 17:34:18 +02:00
8f61bc57d2
move xhold checks caller-side
...
this also allows it to fall-back on do-nothing rather than crash
2024-05-22 10:02:52 +02:00
b5ecea502a
Changed folding logic to use minimum_image rather than pbc
2024-05-14 08:51:40 +02:00
2dc5931829
Fix whitespace
2024-05-13 22:34:21 +02:00
bc38b55941
Removed iostream import
...
Leftover from debugging output
2024-05-13 22:33:48 +02:00
ad90c9836f
Just some additional comments, and removed debug output
2024-05-13 22:33:48 +02:00
fe19a7efb5
disable Nagle's algorithm for internet socket
2024-05-13 22:33:48 +02:00
bb471b1c86
Minimally-invasive implementation of the ipi-side modification
2024-05-13 22:33:48 +02:00
b3fc34f240
Try a (dirty) fix to the i-pi neighbor list update problem
2024-05-13 22:33:48 +02:00
a4da55942a
check if creating unix domain socket failed
2023-11-17 03:16:27 -05:00
564a8e88c1
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
6365af8704
Merge branch 'develop' into distributed-grids
2022-12-01 10:38:55 -05:00
e36a360891
error out when reduced units are used with fix ipi or fix pimd
2022-11-24 13:17:11 -05:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
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
58800b5191
enable relancing to work with distributed grids
2022-08-11 13:28:50 -06:00
90797d53d9
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
61c465c6f3
simplify creation of computes in fix ipi and fix plumed
2021-10-01 14:32:19 -04:00
e070766915
including lmpwindows.h globally from lmptype.h does more harm than good
...
this addresses some (cross) compilation issues locally.
in the long run, this should be addressed by implementing issue #1884
where platform specific functionality is wrapped into a small library
of generic functions adapted for LAMMPS' needs (like utils:: does for
non-portable convenience functions).
2021-09-07 10:39:16 -04:00
b108da3e5c
simplify format handling
2021-07-29 15:26:29 -04:00
852f18525d
complete moving packages and styles around
2021-07-23 18:11:25 -04:00
