|
|
d694b7cc1c
|
recover compilation
|
2021-12-23 14:34:49 -05:00 |
|
|
|
23f1c9de60
|
Merge branch 'develop' into time-dumps2
|
2021-12-23 14:29:04 -05:00 |
|
|
|
09944f5d7a
|
Merge pull request #2996 from stanmoore1/compute_phase
Add compute ave/sphere/atom
|
2021-12-22 21:16:25 -05:00 |
|
|
|
8f62cd79f4
|
add missing list entry
|
2021-12-22 19:55:06 -05:00 |
|
|
|
586824be1b
|
Merge pull request #3021 from stanmoore1/big_dump_sort
Allow dump sort to work with more than 2 billion atoms
|
2021-12-22 19:23:39 -05:00 |
|
|
|
cde7dd34fd
|
Doc update
|
2021-12-21 16:46:53 -07:00 |
|
|
|
2788bc666a
|
Update .gitignore
|
2021-12-21 16:44:14 -07:00 |
|
|
|
9271323cc0
|
Add dependency
|
2021-12-21 16:33:14 -07:00 |
|
|
|
1bbf45784b
|
Rename and relocate
|
2021-12-21 16:29:11 -07:00 |
|
|
|
6a442e1df4
|
use compute_time() func in xyz output
|
2021-12-21 14:05:16 -07:00 |
|
|
|
2fec3eee6b
|
Add overflow check to dump_h5md
|
2021-12-21 13:28:36 -07:00 |
|
|
|
5932a3f6f9
|
Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort
|
2021-12-21 12:58:24 -07:00 |
|
|
|
cad9f6bf6e
|
Merge branch 'time-dumps2' of github.com:lammps/lammps into time-dumps2
|
2021-12-21 12:18:38 -07:00 |
|
|
|
576e787839
|
make xyz dumps print out current simulation time
|
2021-12-21 12:18:26 -07:00 |
|
|
|
8ed35832f4
|
Merge branch 'develop' into time-dumps2
|
2021-12-21 14:16:23 -05:00 |
|
|
|
e06222099a
|
Small tweak to docs
|
2021-12-21 11:51:30 -07:00 |
|
|
|
192aa7fedb
|
Merge pull request #3065 from lammps/angle-class2-update
Angle class2 update and bugfix
|
2021-12-21 13:46:37 -05:00 |
|
|
|
c98f7b3e50
|
Clean up error message text
|
2021-12-21 11:40:04 -07:00 |
|
|
|
a2ab59b162
|
Fix cutoff logic
|
2021-12-21 11:07:03 -07:00 |
|
|
|
ded48cc031
|
more optimizations and extend to other dump styles
|
2021-12-21 10:57:42 -07:00 |
|
|
|
2533abb266
|
Add doc page
|
2021-12-21 10:46:23 -07:00 |
|
|
|
65204e5df0
|
Add error checks, tweak input
|
2021-12-21 10:46:00 -07:00 |
|
|
|
ecc0205436
|
reset force test references for Class2 angle styles
|
2021-12-21 11:28:26 -05:00 |
|
|
|
6187431399
|
Fix compile error in angle_class2_kokkos
|
2021-12-21 08:34:02 -07:00 |
|
|
|
4d31e300c6
|
change to checking timestep for time dumps at start of each step
|
2021-12-20 16:39:17 -07:00 |
|
|
|
f271d2180f
|
Remove unused variable
|
2021-12-20 16:05:44 -07:00 |
|
|
|
8d34fb8e1f
|
Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase
|
2021-12-20 14:19:39 -08:00 |
|
|
|
4bc85f07e3
|
same changes in OPENMP and KOKKOS versions of angle class2
|
2021-12-20 14:29:17 -07:00 |
|
|
|
06c45fbe68
|
fix compiler errors
|
2021-12-20 14:26:22 -07:00 |
|
|
|
2ee88dab7e
|
same change for angle class2/p6
|
2021-12-20 10:35:41 -07:00 |
|
|
|
97b5651633
|
minor correction to angle class2
|
2021-12-20 10:33:05 -07:00 |
|
|
|
2d4f030f11
|
Merge pull request #3060 from rbberger/binary_dump_reader_bugfix
Bugfix for binary dump reader heap corruption
|
2021-12-15 17:20:12 -05:00 |
|
|
|
884dcbe4fa
|
Refactor reader_native.cpp
- Use std::string instead of error-prone char buffers
- Limit reading files to known magic strings DUMPATOM and DUMPCUSTOM
|
2021-12-15 16:09:50 -05:00 |
|
|
|
902f9dd1fa
|
Move allocation to correct location
|
2021-12-15 15:05:59 -05:00 |
|
|
|
b3fcda3214
|
Merge pull request #3057 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_14Dec2021
|
2021-12-14 17:08:29 -05:00 |
|
|
|
676c5a3666
|
Merge pull request #3059 from nw13slx/rerun_bin
[BUGFIX] Wrong block reading in ReaderNative::read_atoms when binary is True and natom > 1024
|
2021-12-14 16:09:35 -05:00 |
|
|
|
3efddc4fb6
|
whitespace
|
2021-12-14 14:50:38 -05:00 |
|
|
|
5051055c76
|
Remove dead code and move nchunk read to read_header
|
2021-12-14 14:33:17 -05:00 |
|
|
|
fd18403b0a
|
Merge pull request #3056 from Ruyk/dpcpp-anon-struct-workaround
DPC++ Anonymous Struct Workaround
|
2021-12-14 11:32:52 -05:00 |
|
|
|
80819f3793
|
reverse skip_buf with chunk
|
2021-12-14 11:09:36 -05:00 |
|
|
|
4be0e0a4e5
|
Merge branch 'develop' of https://github.com/lammps/lammps into big_dump_sort
|
2021-12-14 08:00:14 -07:00 |
|
|
|
26ebf97630
|
Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase
|
2021-12-14 07:56:41 -07:00 |
|
|
|
813f756382
|
Merge branch 'develop' into dpcpp-anon-struct-workaround
|
2021-12-14 06:59:12 -05:00 |
|
|
|
91633a4460
|
make workaround easier to disable and to remove
|
2021-12-14 06:59:03 -05:00 |
|
|
|
7c3deaa04b
|
limit the skip buf to MAXSMALLINT
|
2021-12-13 23:03:10 -05:00 |
|
|
|
b1d0dd65ea
|
simply the while loop and add correct initial m value
|
2021-12-13 22:57:39 -05:00 |
|
|
|
d4cec8ebe7
|
handle block reading in ReaderNative::read_atoms when binary is True
|
2021-12-13 21:38:16 -05:00 |
|
|
|
5a39efff19
|
Merge pull request #3055 from akohlmey/collected-small-changes
Final changes for next patch release
|
2021-12-13 21:24:11 -05:00 |
|
|
|
ccdb939a40
|
Merge pull request #3054 from nw13slx/rerun_bin
Support binary native dump files with read_dump and rerun
|
2021-12-13 19:22:00 -05:00 |
|
|
|
72420bad3a
|
Merge pull request #3058 from jtclemm/documentation_edits
Fixing some references to MISC package in documentation
|
2021-12-13 16:59:10 -05:00 |
|
