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ccc24b68ac
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avoid memory leak
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2022-11-28 01:53:48 -05:00 |
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518d51257c
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avoid leaking file pointer
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2022-11-28 01:53:41 -05:00 |
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bba486f0f1
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simplify code and plug some memory leaks
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2022-11-28 01:40:27 -05:00 |
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1aa0154f3e
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document lack of per-atom energy/stress
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2022-11-28 01:30:33 -05:00 |
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3de72cee14
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Merge branch 'pod' into pod-updates
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2022-11-28 01:17:07 -05:00 |
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b2cbfee47e
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add unit test for ML-POD package pair style mlpod
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2022-11-28 01:10:46 -05:00 |
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7ad7796508
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fix a combination of programming style, memory leak, and formatting issues
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2022-11-28 01:10:03 -05:00 |
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ccffe80b8d
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update MPI functionality for fitpod command
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2022-11-28 01:09:36 -05:00 |
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ac67514016
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apply clang-format
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2022-11-28 01:09:16 -05:00 |
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86f7023a7a
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skip per-atom energy check for pair style mlpod
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2022-11-28 01:08:59 -05:00 |
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484b84396c
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whitespace
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2022-11-27 23:50:04 -05:00 |
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fda10cf604
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Merge branch 'pod' into pod-updates
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2022-11-27 23:48:27 -05:00 |
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234725a9fb
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Update MPI functionality for quadratic POD
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2022-11-27 22:22:52 -05:00 |
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cdc0157dcf
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improve output formatting
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2022-11-27 19:42:54 -05:00 |
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e7d72040e1
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update BLAS/LAPACK to version 3.11.0 from 22 Nov 2022
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2022-11-27 18:06:01 -05:00 |
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c366441c15
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add DPOTSV and DPOTRS LAPACK functions
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2022-11-27 18:05:54 -05:00 |
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308f9ce8bf
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provide customized Install.sh for ML-POD package
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2022-11-27 17:16:31 -05:00 |
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1df948b26b
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add ML-POD package to relevant CMake presets
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2022-11-27 17:16:13 -05:00 |
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5bc4ac1cd8
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add ml-pod package to "lib", "int", and "all" package lists
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2022-11-27 17:12:41 -05:00 |
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0636be8289
|
update .gitignore
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2022-11-27 17:11:46 -05:00 |
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ee5b021c57
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Update MLPOD's documentation and changed example folder name from pod to mlpod
|
2022-11-27 11:14:21 -05:00 |
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c8894e4d48
|
Change CPOD to MLPOD
|
2022-11-27 10:50:53 -05:00 |
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5458992dd3
|
Rename class PairPOD to PairMLPOD, initialize variables in constructor
|
2022-11-25 20:37:02 -07:00 |
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fbc1dc099d
|
Merge pull request #1 from akohlmey/pod-updates
Some updates to the ML-POD package pull request
|
2022-11-22 18:51:00 -05:00 |
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e2d6bb0c31
|
Merge branch 'develop' into pod-updates
|
2022-11-22 18:32:20 -05:00 |
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e5ac673e2b
|
avoid implicit string copy
|
2022-11-22 18:31:13 -05:00 |
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14f47a27ca
|
avoid variable length arrays
|
2022-11-22 18:30:47 -05:00 |
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bbe3a10059
|
avoid variable length array
|
2022-11-22 18:21:13 -05:00 |
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80f20f5314
|
remove dead code
|
2022-11-22 18:21:03 -05:00 |
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b572b40ef1
|
follow include style more closely
|
2022-11-22 18:12:54 -05:00 |
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3b07e64da5
|
whitespace
|
2022-11-22 18:11:17 -05:00 |
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741620148d
|
use fmt library features for aligned output
|
2022-11-22 18:10:06 -05:00 |
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|
b7c4d5737b
|
avoid variable length array
|
2022-11-22 18:09:41 -05:00 |
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|
a1b40a8c08
|
remove dead code
|
2022-11-22 18:09:19 -05:00 |
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de8f0c9ae9
|
use platform::walltime()
|
2022-11-22 17:20:35 -05:00 |
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e165607710
|
Remove unnecessary functions and variables from pairstyle
|
2022-11-22 08:45:43 -07:00 |
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8559857540
|
Fix double deallocation in fitpod
|
2022-11-20 16:03:04 -07:00 |
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|
98d2dc3d01
|
removed some redundant code
|
2022-11-20 15:00:21 -05:00 |
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|
8247d127b8
|
removed some headers
|
2022-11-20 14:39:05 -05:00 |
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|
714ad002f3
|
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
|
2022-11-20 14:13:53 -05:00 |
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|
d75bf01b2d
|
create Makefile for ML-POD
|
2022-11-20 14:13:51 -05:00 |
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341ea2847f
|
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
|
2022-11-20 11:30:29 -07:00 |
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8114bfbd3d
|
Replace unnecessary memory functions with lammps memory class
|
2022-11-20 11:29:57 -07:00 |
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|
78c4f46565
|
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
|
2022-11-20 12:30:14 -05:00 |
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1c1f3f8e2b
|
update pod doc
|
2022-11-20 12:30:11 -05:00 |
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|
5424344dc6
|
Forward declare podptr in fitpod header
|
2022-11-20 09:56:37 -07:00 |
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7d31793460
|
Use mlpod instead of pod
|
2022-11-20 09:42:05 -07:00 |
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|
143147e7b9
|
Use lammps memory allocation everywhere
|
2022-11-20 09:41:36 -07:00 |
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|
33356aebcf
|
update pod.txt
|
2022-11-20 11:40:33 -05:00 |
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d8b8a8bad1
|
Delete podcommon.h
|
2022-11-20 11:36:00 -05:00 |
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