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690d889b38
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use MathConst::MY_PI instead of M_PI
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2022-11-29 13:25:29 -05:00 |
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f787a0934b
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Merge pull request #2 from akohlmey/pod-updates
More ML-POD package updates and fixes
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2022-11-28 17:08:57 -05:00 |
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7e09bc6e04
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update python to version to 3.11 and disable png/jpeg for now
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2022-11-28 15:11:33 -05:00 |
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38f659f80e
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add metadata tags to potential file for mlpod
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2022-11-28 15:05:20 -05:00 |
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e1d1c72d94
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update example to conform to LAMMPS conventions
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2022-11-28 15:04:38 -05:00 |
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afe751fc8f
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style updates
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2022-11-28 12:21:49 -05:00 |
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6a8ee284bc
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print warning when per-atom energy or per-atom stress is requested in a run
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2022-11-28 12:21:21 -05:00 |
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0f216b5830
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whitespace
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2022-11-28 11:41:37 -05:00 |
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ebdce82009
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Merge branch 'pod' into pod-updates
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2022-11-28 11:40:40 -05:00 |
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e78ee616c3
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update fitpod documentation
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2022-11-28 11:08:50 -05:00 |
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3b56d5e9b1
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Update for documentation, change percentage to fraction, and fix some printing issues in fitpod_command
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2022-11-28 11:03:18 -05:00 |
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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
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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
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2022-11-27 11:14:21 -05:00 |
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c8894e4d48
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Change CPOD to MLPOD
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2022-11-27 10:50:53 -05:00 |
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5458992dd3
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Rename class PairPOD to PairMLPOD, initialize variables in constructor
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2022-11-25 20:37:02 -07:00 |
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fbc1dc099d
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Merge pull request #1 from akohlmey/pod-updates
Some updates to the ML-POD package pull request
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2022-11-22 18:51:00 -05:00 |
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e2d6bb0c31
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Merge branch 'develop' into pod-updates
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2022-11-22 18:32:20 -05:00 |
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e5ac673e2b
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avoid implicit string copy
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2022-11-22 18:31:13 -05:00 |
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14f47a27ca
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avoid variable length arrays
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2022-11-22 18:30:47 -05:00 |
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bbe3a10059
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avoid variable length array
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2022-11-22 18:21:13 -05:00 |
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80f20f5314
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remove dead code
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2022-11-22 18:21:03 -05:00 |
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b572b40ef1
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follow include style more closely
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2022-11-22 18:12:54 -05:00 |
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3b07e64da5
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whitespace
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2022-11-22 18:11:17 -05:00 |
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741620148d
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use fmt library features for aligned output
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2022-11-22 18:10:06 -05:00 |
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b7c4d5737b
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avoid variable length array
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2022-11-22 18:09:41 -05:00 |
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a1b40a8c08
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remove dead code
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2022-11-22 18:09:19 -05:00 |
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de8f0c9ae9
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use platform::walltime()
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2022-11-22 17:20:35 -05:00 |
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e165607710
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Remove unnecessary functions and variables from pairstyle
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2022-11-22 08:45:43 -07:00 |
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8559857540
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Fix double deallocation in fitpod
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2022-11-20 16:03:04 -07:00 |
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98d2dc3d01
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removed some redundant code
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2022-11-20 15:00:21 -05:00 |
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8247d127b8
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removed some headers
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2022-11-20 14:39:05 -05:00 |
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