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
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
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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
