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lammps
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32647 Commits

Author SHA1 Message Date
Axel Kohlmeyer 971f5672c9
add missing sllod initialization fixes 2022-09-25 07:11:25 -04:00
Axel Kohlmeyer 67a210e6d8
no need to include pair.h 2022-09-25 06:41:51 -04:00
Axel Kohlmeyer 084024cdc3
format 2022-09-25 06:41:37 -04:00
Axel Kohlmeyer 51624fa78d
whitespace 2022-09-25 03:55:45 -04:00
Axel Kohlmeyer 3a95a7b973
add utility to detect pending version tags in .. versionadded/changed:: 2022-09-25 03:51:54 -04:00
Axel Kohlmeyer 64b88f2e13
add versionadded/versionchanged markers for features from 15Sep2022 and 3Aug2022 2022-09-25 03:20:29 -04:00
Axel Kohlmeyer 7b7237bdaf
try to suppress creating __pycache__ folders in the python source dirs 2022-09-24 22:27:22 -04:00
Axel Kohlmeyer 19a0747aeb
add unit test for MLIAP unified 2022-09-24 22:15:29 -04:00
Axel Kohlmeyer ebf69f2e79
avoid incorrect results with ghostneigh_flag on by skipping contributions from non-local i atoms 2022-09-24 21:09:27 -04:00
Axel Kohlmeyer 0ed0d757ec
refactor unified LJ example input to embed the python code into the input 2022-09-24 21:08:43 -04:00
Axel Kohlmeyer 59ca352e48
whitespace 2022-09-24 15:34:41 -04:00
Axel Kohlmeyer a02ab6eaa1
avoid memory corruption when using mliap unified with ghostneigh_flag == 1 2022-09-24 15:32:25 -04:00
Axel Kohlmeyer ef8090fdd1
flag *unified* keyword as newly added in the next patch release 2022-09-24 15:31:47 -04:00
Axel Kohlmeyer bab115e993
apply C++11 virtual/override conventions 2022-09-24 14:48:31 -04:00
Axel Kohlmeyer 1885f7e42d
delete redundant memory deallocation 2022-09-24 14:48:13 -04:00
Axel Kohlmeyer 1ad782c050
initialize and (conditionally) free cutghost pointer in base class 2022-09-24 14:47:41 -04:00
Karl Hammond 058e49696a Added "New in version TBD" to new functions 2022-09-24 12:12:24 -05:00
Karl Hammond 26e269aacd continued ork on extract_compute unit tests 2022-09-24 12:04:27 -05:00
Axel Kohlmeyer b37c145352
convert URLs to https where possible, check URLs for bit rot and update or remove 2022-09-24 08:02:18 -04:00
Axel Kohlmeyer a0caf34d71
update sjplimp's email and homepage 2022-09-24 05:02:53 -04:00
Axel Kohlmeyer e469c98e9d
apply clang-format 2022-09-24 04:39:02 -04:00
Axel Kohlmeyer a31977ca4c
fix typo 2022-09-24 04:24:43 -04:00
Axel Kohlmeyer 46820a90c5
modernize and improve error message handling 2022-09-24 04:12:54 -04:00
Axel Kohlmeyer caa80ef344
use upper case LAMMPS as the name of the package consistently 2022-09-24 03:45:23 -04:00
Axel Kohlmeyer 5ddb0aeb16
cosmetic changes 2022-09-24 03:44:19 -04:00
Axel Kohlmeyer f1756eeeee
update unified LJ Ar example to include creating the pickle in the input 2022-09-24 03:33:19 -04:00
Axel Kohlmeyer c7b24cb1e3
always accept "mliappy" and "unified" keywords, but print suitable error if not supported 2022-09-24 03:32:35 -04:00
Axel Kohlmeyer c581fca39a
Merge branch 'develop' into mliappy_unified 2022-09-24 03:07:31 -04:00
Axel Kohlmeyer 49a3be17cb
c-library functions should be always present, documented, and lowercase 2022-09-24 03:07:24 -04:00
Karl Hammond 69627eee8d Merged with fortran-tinkering 2022-09-23 22:11:24 -05:00
Steven Ray Anaya 8ad478697e Remove trailing whitespace 2022-09-23 17:20:27 -06:00
Steven Ray Anaya a3326841ad Add MLIAP NumPy Ta06A example 2022-09-23 17:01:59 -06:00
Axel Kohlmeyer a94cfe175b
add c/python unit tests for lammps_error() 2022-09-23 18:59:29 -04:00
Steven Ray Anaya 597540dfb4 Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified 2022-09-23 16:51:29 -06:00
Steven Ray Anaya 5aad045686 Improve incompatible python interpreter warning 2022-09-23 16:51:20 -06:00
Steven Anaya 9eee1bbb5f Fix MLIAP Unified LJ example logs 2022-09-23 16:04:15 -06:00
Karl Hammond cc0fc01d1c Implemented extract_compute and started writing unit test for it 2022-09-23 16:23:51 -05:00
Axel Kohlmeyer 86d1aacf7e
add function to dispatch LAMMPS errors to library interfaces 2022-09-23 16:28:15 -04:00
Axel Kohlmeyer 0f2a7d3f33
Merge branch 'develop' into fortran-tinkering 2022-09-23 12:41:39 -04:00
Axel Kohlmeyer d9e2be4b75
updates to the fortran module docs to make it more consistent, fix links, add example similar to C library docs 2022-09-23 12:41:31 -04:00
Axel Kohlmeyer 2a14397318
fix broken link 2022-09-23 11:10:06 -04:00
Axel Kohlmeyer 71c48762fb
correct inconsistent spelling of name 2022-09-23 10:33:44 -04:00
Axel Kohlmeyer 6532640362
spelling 2022-09-23 10:23:32 -04:00
Karl Hammond ac0080f2df Reintroduced some stashed doc edits 2022-09-23 07:20:49 -05:00
Axel Kohlmeyer 8183a4dfbb
change logic to make coverity scan happy 2022-09-23 06:12:56 -04:00
Axel Kohlmeyer c3e7f8f25a
remove unused NEWTON_PAIR template argument 2022-09-23 06:01:25 -04:00
Axel Kohlmeyer 820fab454b
style changes 2022-09-23 05:47:41 -04:00
Karl Hammond 5f5397f61b Added unit tests for x and v 2022-09-22 22:23:31 -05:00
Karl Hammond ae4404201f Forgot to add the unit test files to the commit.... 2022-09-22 19:55:10 -05:00
Steven Ray Anaya 43aabc7985 Update comments and documentation 2022-09-22 18:29:45 -06:00