|
|
c0345845e8
|
unit test for gather and scatter; char* to const char* in library.*
|
2022-12-03 20:38:42 -06:00 |
|
|
|
71f086e159
|
implemented scatter, gather, and friends; wrote and updated documentation
|
2022-12-02 17:19:42 -06:00 |
|
|
|
15bf4a281d
|
documentation corrections
|
2022-11-17 11:48:13 -05:00 |
|
|
|
096a70363b
|
allow to check if Kokkos is active and retrieve number of threads and gpus
|
2022-11-17 11:31:34 -05:00 |
|
|
|
2d3e5e9930
|
set pending version info in docs to 3Nov2022
|
2022-11-01 06:00:05 -04:00 |
|
|
|
e68efc039f
|
Resolved merging conflicts in three files
|
2022-10-25 14:37:33 -05:00 |
|
|
|
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 |
|
|
|
cccf3f6f78
|
change email for contacting LAMMPS developers, add to homepage checker
|
2022-10-20 20:36:03 -04:00 |
|
|
|
b51c50294e
|
implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them
|
2022-10-19 18:40:12 -05:00 |
|
|
|
aa0bd180d1
|
apply clang-format
|
2022-10-14 09:24:49 -04:00 |
|
|
|
7fa020e574
|
Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
|
2022-10-04 14:35:35 -05:00 |
|
|
|
8fd19fe7fe
|
Fixed a typo in library.cpp (documentation) and adjusted spacing to be consistent
|
2022-10-04 14:35:24 -05:00 |
|
|
|
3374435281
|
add note that integer sizes can be queried without a LAMMPS handle
|
2022-10-03 23:19:05 -04:00 |
|
|
|
dc5324c1db
|
Updated unit tests to use keepstuff; whitespace fixes
|
2022-10-02 21:26:42 -05:00 |
|
|
|
db9b59c269
|
Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
|
2022-10-02 20:32:42 -05:00 |
|
|
|
c5c21bb36c
|
Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable
|
2022-10-02 15:28:10 -05:00 |
|
|
|
756d24ff9e
|
Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable
|
2022-09-30 16:02:26 -05:00 |
|
|
|
a7071fea78
|
Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test
|
2022-09-29 19:28:15 -05:00 |
|
|
|
3ab8f6ea16
|
Finished docs for everything currently implemented
|
2022-09-29 09:14:49 -05:00 |
|
|
|
6c0da8cbaf
|
Wrote documentation for extract_fix, extract_variable
|
2022-09-29 01:07:46 -05:00 |
|
|
|
1d4297e2dd
|
Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
|
2022-09-28 22:09:26 -05:00 |
|
|
|
be98b5a168
|
Merge pull request #3458 from Boogie3D/mliappy_unified
MLIAP Unified Interface
|
2022-09-26 20:33:17 -04:00 |
|
|
|
49a3be17cb
|
c-library functions should be always present, documented, and lowercase
|
2022-09-24 03:07:24 -04:00 |
|
|
|
86d1aacf7e
|
add function to dispatch LAMMPS errors to library interfaces
|
2022-09-23 16:28:15 -04:00 |
|
|
|
e89899955b
|
Merge branch 'lammps:develop' into mliappy_unified
|
2022-09-15 03:01:03 -06:00 |
|
|
|
9a44d708e9
|
Merge branch 'lammps:develop' into fortran-tinkering
|
2022-09-13 23:49:17 -05:00 |
|
|
|
67f6adebb7
|
whitespace fixup with dynamic casts
|
2022-09-10 13:26:38 -04:00 |
|
|
|
39acae7737
|
Merge branch 'lammps:develop' into mliappy_unified
|
2022-08-25 11:07:17 -06:00 |
|
|
|
7a35ec3527
|
Merge branch 'lammps:develop' into fortran-tinkering
|
2022-08-19 08:52:30 -05:00 |
|
|
|
05be7fe8ca
|
Possibly-read-for-inclusion version of extract_global and associated documentation
|
2022-08-12 11:33:28 -05:00 |
|
|
|
0e2b51010c
|
simplify
|
2022-08-11 09:51:37 -04:00 |
|
|
|
91b98484ad
|
modernize and simplify
|
2022-08-11 03:45:36 -04:00 |
|
|
|
af5eacfe8c
|
Merge branch 'lammps:develop' into mliappy_unified
|
2022-08-10 21:58:37 -06:00 |
|
|
|
322dc9a4de
|
incorporate bugfixes and some suggestions from PR #3314
|
2022-08-06 17:43:40 -04:00 |
|
|
|
f966b53bd2
|
Merge branch 'lammps:develop' into mliappy_unified
|
2022-07-14 02:11:45 -06:00 |
|
|
|
78129f9078
|
update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
|
2022-06-20 18:23:20 -04:00 |
|
|
|
3828c857f7
|
accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
|
2022-06-20 18:10:19 -04:00 |
|
|
|
a43b24781c
|
Merge branch 'develop' into mliappy_unified
|
2022-05-20 11:26:54 -06:00 |
|
|
|
eb44cbf848
|
small updates
|
2022-05-09 15:22:48 -04:00 |
|
|
|
6c28b55c13
|
return nullptr instead of out-of-range data
|
2022-05-05 07:50:45 -04:00 |
|
|
|
aa4787f604
|
complete region handling refactor
|
2022-04-16 00:17:39 -04:00 |
|
|
|
ebbace403a
|
Initial commit of mliap unified work
|
2022-04-15 14:22:46 -06:00 |
|
|
|
39b316729b
|
use auto type when assigning from cast or using new
|
2022-04-10 18:16:36 -04:00 |
|
|
|
1b7da77a4a
|
update some more version change timestamps
|
2022-03-19 20:20:30 -04:00 |
|
|
|
7e2fef096f
|
use accessor function to get and process list of fixes
|
2022-03-16 14:18:09 -04:00 |
|
|
|
ecd072a286
|
address spelling issues
|
2022-02-11 09:03:59 -05:00 |
|
|
|
50a7d4e7fc
|
Add utils::flush_buffers()
|
2022-02-04 17:53:36 -05:00 |
|
|
|
293d529ee9
|
Add lammps_flush_buffers() library function
|
2022-02-04 10:40:05 -05:00 |
|
|
|
2e362b1f3f
|
use get_(fix|compute)_by_id() instead of find_(fix|compute)()
|
2021-10-20 06:56:46 -04:00 |
|
