c6fdd8ddb6
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
7ecdea20eb
fix issue with pair style srp that broke regression test
2024-08-14 05:16:45 -04:00
35cf16b109
Update pair_srp.cpp
2024-08-13 18:49:53 -04:00
444e85d46c
convert e3b and srp
2024-08-08 18:57:53 -04:00
3833309725
type labels for pair_srp bond type
2024-08-06 23:37:14 -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
ad855ad7ea
remove unused constants
2024-02-05 20:26:23 -05:00
a6261d75b9
some more define to static constexpr conversions
2024-01-24 21:14:19 -05:00
12422ff510
replace defines with static constexpr declarations
2024-01-21 15:53:35 -05:00
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
4aacbfb24f
refactor to silence compiler warnings
2023-03-31 13:26:04 -04:00
4244e458f5
silence compiler warnings about unused variables and parameters
2023-03-26 21:50:29 -04:00
b41d826e0a
Merge branch 'develop' into gran-temp
2023-03-16 17:44:36 -04:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
819ab9f2ff
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
f175a15627
Merge branch 'develop' into gran-temp
2023-01-10 09:58:50 -07:00
281e67d6fb
Merge branch 'develop' into distributed-grids
2022-12-14 18:12:10 -05:00
b30ce3ff32
next round of IWYU updates
2022-12-12 01:07:46 -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
95a8d2cc25
Patching pair tracker
2022-11-02 15:38:12 -06:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
12baf65d7a
correct implementation of quartic potential in pair style list
2022-10-21 02:25:40 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
aa0bd180d1
apply clang-format
2022-10-14 09:24:49 -04:00
a0d859933c
Update from master
2022-10-12 09:49:55 -06:00
f2b3d8e8c3
use morse interaction energy from bond style morse not pair style morse
2022-10-04 07:02:44 -04:00
74d5893dd9
enable and apply clang-format
2022-10-04 05:06:31 -04:00
6a97ca2468
better error checking and reporting
2022-10-04 05:02:46 -04:00
a3c676015b
store squared cutoff as documented
2022-10-04 04:13:42 -04:00
5508c7f25e
Bug fix for pair_style list quartic.
2022-10-04 13:27:32 +08:00
ed8e317ef6
Added quartic function for explicit pair interaction in pair_style list.
2022-10-04 10:40:32 +08:00
e2df4ed2a7
Merge branch 'develop' into distributed-grids
...
# Conflicts:
# doc/src/Developer_utils.rst
# doc/src/dump.rst
# doc/src/fix_ave_chunk.rst
# src/utils.h
2022-09-12 18:31:29 -04:00
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
22709b73e2
auto loop optimizations
2022-09-10 03:07:28 -04:00
ccf6c2d55a
Merge remote-tracking branch 'github/develop' into distributed-grids
2022-08-18 15:18:27 -04:00
da3e723351
Merge branch 'develop' into distributed-grids
2022-08-18 15:10:44 -04:00
92c9614429
Merge branch 'develop' into refactor-find-xxx
...
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
2022-08-17 15:48:26 -04:00
