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lammps
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33860 Commits

Author SHA1 Message Date
Axel Kohlmeyer 690d889b38
use MathConst::MY_PI instead of M_PI 2022-11-29 13:25:29 -05:00
Axel Kohlmeyer 4b4f8507ea
update code owners file for ML-POD package 2022-11-29 13:20:33 -05:00
Stan Moore 3ac4202de2 Fix GPU tag issues in other Kokkos styles 2022-11-29 10:25:43 -07:00
Axel Kohlmeyer 2cfcb16e31
update python to version to 3.11 and disable png/jpeg for now 2022-11-29 11:55:04 -05:00
Stan Gerald Moore 1e408416d2 Fix bug in Kokkos ReaxFF on GPUs 2022-11-29 09:21:15 -07:00
Ngoc-Cuong Nguyen f787a0934b
Merge pull request #2 from akohlmey/pod-updates 
More ML-POD package updates and fixes
 2022-11-28 17:08:57 -05:00
Axel Kohlmeyer 748ba7f6f5
fix broken link and clarify 2022-11-28 15:53:31 -05:00
Aidan Thompson e84a80e58c
Update Developer_code_design.rst 2022-11-28 13:42:11 -07:00
Axel Kohlmeyer 7e09bc6e04
update python to version to 3.11 and disable png/jpeg for now 2022-11-28 15:11:33 -05:00
Axel Kohlmeyer 38f659f80e
add metadata tags to potential file for mlpod 2022-11-28 15:05:20 -05:00
Axel Kohlmeyer e1d1c72d94
update example to conform to LAMMPS conventions 2022-11-28 15:04:38 -05:00
Axel Kohlmeyer e95551a16c
update python to version to 3.11 and disable png/jpeg for now 2022-11-28 14:34:27 -05:00
Axel Kohlmeyer d5da179afc
correct docs for compute pair/local dx/dy/dz to reflect the code behavior 2022-11-28 14:12:30 -05:00
Axel Kohlmeyer 9b00d455b3
whitespace 2022-11-28 14:05:03 -05:00
Axel Kohlmeyer 9ba759bdd7
fix sphinx formatting issue 2022-11-28 14:00:26 -05:00
Steve Plimpton e2fa4a978b reformat changes 2022-11-28 10:44:19 -07:00
Steve Plimpton cf0ff1614e merged 3 doc pages for reset_atoms command 2022-11-28 10:32:53 -07:00
Axel Kohlmeyer afe751fc8f
style updates 2022-11-28 12:21:49 -05:00
Axel Kohlmeyer 6a8ee284bc
print warning when per-atom energy or per-atom stress is requested in a run 2022-11-28 12:21:21 -05:00
Axel Kohlmeyer 0f216b5830
whitespace 2022-11-28 11:41:37 -05:00
Axel Kohlmeyer ebdce82009
Merge branch 'pod' into pod-updates 2022-11-28 11:40:40 -05:00
exapde e78ee616c3 update fitpod documentation 2022-11-28 11:08:50 -05:00
exapde 3b56d5e9b1 Update for documentation, change percentage to fraction, and fix some printing issues in fitpod_command 2022-11-28 11:03:18 -05:00
Ludwig Ahrens a3f1c25537 Merge branch 'develop' into merge-develop 2022-11-28 09:16:50 +01:00
Axel Kohlmeyer ccc24b68ac
avoid memory leak 2022-11-28 01:53:48 -05:00
Axel Kohlmeyer 518d51257c
avoid leaking file pointer 2022-11-28 01:53:41 -05:00
Axel Kohlmeyer bba486f0f1
simplify code and plug some memory leaks 2022-11-28 01:40:27 -05:00
Axel Kohlmeyer 1aa0154f3e
document lack of per-atom energy/stress 2022-11-28 01:30:33 -05:00
Axel Kohlmeyer 3de72cee14
Merge branch 'pod' into pod-updates 2022-11-28 01:17:07 -05:00
Axel Kohlmeyer b2cbfee47e
add unit test for ML-POD package pair style mlpod 2022-11-28 01:10:46 -05:00
Axel Kohlmeyer 7ad7796508
fix a combination of programming style, memory leak, and formatting issues 2022-11-28 01:10:03 -05:00
exapde ccffe80b8d update MPI functionality for fitpod command 2022-11-28 01:09:36 -05:00
Axel Kohlmeyer ac67514016
apply clang-format 2022-11-28 01:09:16 -05:00
Axel Kohlmeyer 86f7023a7a
skip per-atom energy check for pair style mlpod 2022-11-28 01:08:59 -05:00
Axel Kohlmeyer 484b84396c
whitespace 2022-11-27 23:50:04 -05:00
Axel Kohlmeyer fda10cf604
Merge branch 'pod' into pod-updates 2022-11-27 23:48:27 -05:00
Axel Kohlmeyer 45c2d1f45d
fix typo and improve wording 2022-11-27 23:41:10 -05:00
Axel Kohlmeyer 72d28297be
disable png/jpeg for now 2022-11-27 23:37:43 -05:00
exapde 234725a9fb Update MPI functionality for quadratic POD 2022-11-27 22:22:52 -05:00
Axel Kohlmeyer cdc0157dcf
improve output formatting 2022-11-27 19:42:54 -05:00
Shern Ren Tee 2e8fd7e316 respect all q for fix/electrode/conq with symm off 2022-11-28 10:14:00 +10:00
Shern Ren Tee 4c65d0c50e ignore last q for fix/electrode/conq with symm on and cg algos 2022-11-28 09:56:50 +10:00
Shern Ren Tee e732fcacf3 include comm in electrode/conq 2022-11-27 23:46:00 +00:00
Shern Ren Tee 9958c9dfd7 update documentation 2022-11-27 23:46:00 +00:00
Shern Ren Tee e58b71b0c9 issue warnings from only proc 0 2022-11-27 23:46:00 +00:00
Shern Ren Tee 32a3fc21bc enable symm for conq and thermo 2022-11-27 23:46:00 +00:00
Axel Kohlmeyer 37c7d7e325
avoid uninitialized data in sw/intel pair style 2022-11-27 18:35:05 -05:00
Axel Kohlmeyer fb74d64889
disable building PYTHON package on Windows until the failure is understood 2022-11-27 18:10:28 -05:00
Axel Kohlmeyer e7d72040e1
update BLAS/LAPACK to version 3.11.0 from 22 Nov 2022 2022-11-27 18:06:01 -05:00
Axel Kohlmeyer c366441c15
add DPOTSV and DPOTRS LAPACK functions 2022-11-27 18:05:54 -05:00