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Author SHA1 Message Date
Stan Gerald Moore
f6f60660c0 Cleanup for EV_FLOAT 2021-12-15 16:42:29 -07:00
Axel Kohlmeyer
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
Stan Gerald Moore
b8053e466b Remove unused header, whitespace 2021-12-15 15:12:55 -07:00
Stan Gerald Moore
0d238d554c Cleaned up version of optimized Kokkos Tersoff 2021-12-15 14:45:48 -07:00
Richard Berger
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
Stan Gerald Moore
2663087861 Merge branch 'develop' of github.com:lammps/lammps into amd_hip_opt 2021-12-15 13:56:15 -07:00
Stan Moore
dccd74d6c4 Merge pull request #11 from arghdos/patched_ff 
Patched ff
 2021-12-15 13:46:12 -07:00
Richard Berger
902f9dd1fa Move allocation to correct location 2021-12-15 15:05:59 -05:00
Sievers
9fbca5111d fix runtime error from lack of comm->setup() 2021-12-15 11:52:38 -08:00
Oliver Henrich
3748ddb1ae Merge branch 'lammps:develop' into cg-dna 2021-12-15 09:02:57 +00:00
Sievers
40c0925cb4 Updated and added third order kokkos 2021-12-14 14:25:49 -08:00
Axel Kohlmeyer
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
Axel Kohlmeyer
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
Axel Kohlmeyer
3efddc4fb6 whitespace 2021-12-14 14:50:38 -05:00
Richard Berger
5051055c76 Remove dead code and move nchunk read to read_header 2021-12-14 14:33:17 -05:00
Axel Kohlmeyer
fd18403b0a Merge pull request #3056 from Ruyk/dpcpp-anon-struct-workaround 
DPC++ Anonymous Struct Workaround
 2021-12-14 11:32:52 -05:00
nw13slx
80819f3793 reverse skip_buf with chunk 2021-12-14 11:09:36 -05:00
Stan Moore
4be0e0a4e5 Merge branch 'develop' of https://github.com/lammps/lammps into big_dump_sort 2021-12-14 08:00:14 -07:00
Stan Moore
26ebf97630 Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase 2021-12-14 07:56:41 -07:00
Axel Kohlmeyer
62cdf7ab2d update docs 2021-12-14 09:13:05 -05:00
Axel Kohlmeyer
1c38b7633f generalize and simplify support for accelerated commands with suffixes 2021-12-14 09:06:04 -05:00
Axel Kohlmeyer
dee995f918 consistent author attribution 2021-12-14 09:05:28 -05:00
Axel Kohlmeyer
d6048ba576 added copyright/license header and updated author attribution 2021-12-14 08:41:49 -05:00
Axel Kohlmeyer
5b57d662c3 Merge branch 'develop' into OptimizedDynamicalMatrix 2021-12-14 08:35:58 -05:00
Axel Kohlmeyer
813f756382 Merge branch 'develop' into dpcpp-anon-struct-workaround 2021-12-14 06:59:12 -05:00
Axel Kohlmeyer
91633a4460 make workaround easier to disable and to remove 2021-12-14 06:59:03 -05:00
nw13slx
7c3deaa04b limit the skip buf to MAXSMALLINT 2021-12-13 23:03:10 -05:00
nw13slx
b1d0dd65ea simply the while loop and add correct initial m value 2021-12-13 22:57:39 -05:00
nw13slx
d4cec8ebe7 handle block reading in ReaderNative::read_atoms when binary is True 2021-12-13 21:38:16 -05:00
Axel Kohlmeyer
5a39efff19 Merge pull request #3055 from akohlmey/collected-small-changes 
Final changes for next patch release
 2021-12-13 21:24:11 -05:00
Axel Kohlmeyer
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
Sievers
a887d880c6 debugged kokkos support to dynamical_matrix command 2021-12-13 14:14:14 -08:00
Axel Kohlmeyer
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
nw13slx
ff41864cd9 remove redundant deletes 2021-12-13 15:28:27 -05:00
Lixin Sun
cdc831bb89 Update src/reader_native.cpp 
Co-authored-by: Richard Berger <richard.berger@temple.edu>
 2021-12-13 12:23:30 -08:00
Lixin Sun
f3543a839e Update src/reader_native.cpp 
Co-authored-by: Richard Berger <richard.berger@temple.edu>
 2021-12-13 12:23:21 -08:00
Lixin Sun
3eae7b4200 Update src/reader_native.cpp 
Co-authored-by: Richard Berger <richard.berger@temple.edu>
 2021-12-13 12:23:14 -08:00
Lixin Sun
af2e295ac2 Update src/reader_native.cpp 
Co-authored-by: Richard Berger <richard.berger@temple.edu>
 2021-12-13 12:22:57 -08:00
Lixin Sun
bb6d581ef8 Update src/reader_native.cpp 
Co-authored-by: Richard Berger <richard.berger@temple.edu>
 2021-12-13 12:22:39 -08:00
Axel Kohlmeyer
1e73beca37 Merge pull request #2809 from rbberger/fmt_upgrade 
Upgrades fmtlib to v8.0.1
 2021-12-13 15:14:58 -05:00
Joel Thomas Clemmer
2b85799729 Updating MISC to EXTRA-X in doc files 2021-12-13 12:27:00 -07:00
Axel Kohlmeyer
94ac1ad4a0 update version strings for the next patch release 2021-12-13 11:56:44 -05:00
Richard Berger
9159b37e47 Merge branch 'develop' into fmt_upgrade 2021-12-13 10:03:38 -05:00
J Todd
d33019d8e4 llvm anonymous struct workaround 2021-12-13 11:08:06 +00:00
Axel Kohlmeyer
94d5c75fdf small updates for docs and comments 2021-12-12 18:11:33 -05:00
Axel Kohlmeyer
33aea05080 adjust example for changes in when reset_timestep may be used 2021-12-12 10:01:52 -05:00
nw13slx
7db29112d8 replace read_buf to skip_buf in skip function 2021-12-12 00:26:55 -05:00
Axel Kohlmeyer
913b1536d4 whitespace 2021-12-11 21:18:33 -05:00
Axel Kohlmeyer
274b14618f fold match_fields() back into read_header() function 2021-12-11 21:17:41 -05:00
Axel Kohlmeyer
e23a2bfb55 Merge branch 'rerun_bin' of github.com:nw13slx/lammps into rerun_bin 
# Conflicts:
#	src/reader_native_bin.cpp
 2021-12-11 21:05:01 -05:00