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
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
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
6a9bb577cf
rename "zip" functions to "compress" functions. update related docs
2021-10-07 12:38:11 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
...
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
...
this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
bbb3f35aa3
"int64_t" is defined in stdint.h; must use "long" in OpenCL kernels instead
2021-08-26 22:46:08 -04:00
b19a211d70
update code
2021-08-18 18:06:21 -04:00
e08c4abb4b
whitespace fixes
2021-08-18 13:06:00 -04:00
2bf9fa91db
more changes to merge with current master
2021-08-17 14:03:58 -06:00
e6af1eecb8
resolved merge conflicts with master
2021-08-17 11:55:33 -06:00
a4ffffad33
update some version strings for library and python APIs
2021-07-26 23:10:24 -04:00
458253b452
add python interface with optional numpy support for lammps_gather_bonds()
...
unit tests are included
2021-07-26 22:40:21 -04:00
fdc75dcf35
add lammps_gather_bonds() function to the C library interface
2021-07-26 18:32:06 -04:00
ff7f2e78a1
Merge branch 'master' into fix-external-python-support
2021-07-22 23:09:54 -04:00
bf8bde5b03
implement numpy wrapper for setting per-atom energy. virial not yet implemented
2021-07-22 16:59:04 -04:00
bb46dd7d1f
update embedded documentation for the library interface functions for accessing fix external
2021-07-22 13:14:49 -04:00
aa885a9d8d
make virial processing use the total global virial
2021-07-21 17:06:21 -04:00
8460d67eb2
update embedded documentation to correctly describe the functionality
2021-07-19 00:25:00 -04:00
f251bc544f
support setting global virial for fix external from python
2021-07-17 07:38:53 -04:00
fa654f2270
add support for set_vector for fix external in c-library, python and unittest
2021-07-16 23:41:25 -04:00
f3dc13c9dd
expand library interface for fix external functionality
2021-07-16 17:29:15 -04:00
88e363c0bb
document and add unit tests for lammps_set_fix_external_callback()
2021-07-16 14:51:04 -04:00
034c337aaf
reformat
2021-07-16 12:05:45 -04:00
34fa0da60e
Merge branch 'master' into package-reorganization-step1
...
# Conflicts:
# doc/src/Packages_details.rst
2021-07-02 13:24:49 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
9a740a4a60
add lammps_kokos_finalize() support to various LAMMPS wrappers and document
2021-06-27 17:07:42 -04:00
2d5e8f050a
Make Kokkos init/finalize calls safer
2021-06-24 13:25:35 -06:00
ddac9c21dc
Update from master
2021-06-24 11:57:21 -06:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
aa6c6169a8
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/KOKKOS/nbin_kokkos.h
# src/KOKKOS/nbin_ssa_kokkos.h
# src/MOLECULE/bond_fene_expand.h
# src/USER-DPD/nbin_ssa.h
# src/USER-DPD/nstencil_half_bin_2d_ssa.h
# src/USER-DPD/nstencil_half_bin_3d_ssa.h
# src/USER-INTEL/nbin_intel.h
# src/USER-MISC/fix_propel_self.cpp
# src/USER-OMP/npair_full_multi_old_omp.h
# src/USER-OMP/npair_half_multi_old_newton_omp.h
# src/USER-OMP/npair_half_size_multi_newtoff_omp.h
# src/USER-OMP/npair_halffull_newtoff_omp.h
# src/USER-OMP/npair_halffull_newton_omp.h
# src/USER-OMP/npair_skip_omp.h
# src/main.cpp
# src/nbin_standard.h
# src/npair_full_multi_old.h
# src/npair_halffull_newtoff.h
# src/npair_halffull_newton.h
# src/npair_skip.h
# src/npair_skip_respa.h
# src/npair_skip_size.h
# src/npair_skip_size_off2on.h
# src/npair_skip_size_off2on_oneside.h
# src/nstencil_full_bin_2d.h
# src/nstencil_full_bin_3d.h
# src/nstencil_full_ghost_bin_2d.h
# src/nstencil_full_ghost_bin_3d.h
# src/nstencil_full_multi_2d.h
# src/nstencil_full_multi_3d.h
# src/nstencil_full_multi_old_2d.h
# src/nstencil_full_multi_old_3d.h
# src/nstencil_half_bin_2d_newtoff.cpp
# src/nstencil_half_bin_3d_newtoff.cpp
# src/nstencil_half_bin_3d_newton_tri.h
# src/nstencil_half_ghost_bin_2d_newtoff.cpp
# src/nstencil_half_ghost_bin_2d_newtoff.h
# src/nstencil_half_ghost_bin_3d_newtoff.cpp
# src/nstencil_half_ghost_bin_3d_newtoff.h
# src/nstencil_half_multi_2d.h
# src/nstencil_half_multi_2d_newtoff.h
# src/nstencil_half_multi_2d_newton_tri.h
# src/nstencil_half_multi_2d_tri.h
# src/nstencil_half_multi_3d_newtoff.h
# src/nstencil_half_multi_3d_newton_tri.h
2021-05-14 15:24:02 -04:00
0f7a41590d
fix bug in lammps_reset_box() no-box check and error out when atoms exist
2021-05-13 12:46:43 -04:00
36de1c4201
remove unused header
2021-05-13 11:49:24 -04:00
8d9465ccdb
move MDI C style library calls to separate files
2021-05-13 11:37:05 -04:00
33205ed91f
Use "mdi/engine" consistenty, complete integration in manual, spelling
2021-05-13 09:57:08 -04:00
f86f182cd3
cosmetic changes
2021-05-13 08:59:02 -04:00
66fb5e1cf3
Add documentation for MDI library functions
2021-05-12 18:31:10 -04:00
e053619eed
Add call to MDI_Set_execute_command
2021-05-12 18:31:10 -04:00
b95fa003f5
Add support for MDI Plugin System
2021-05-12 18:31:10 -04:00
