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49cccd7526
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add example for fix sgcmc
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2022-12-13 16:35:49 -05:00 |
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88ac09a8c0
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build system support: fix sgcmc may only be compiled if EAM is available
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2022-12-13 16:35:19 -05:00 |
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b76e645182
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remove optional code
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2022-12-13 16:14:29 -05:00 |
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630b770f80
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rename files
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2022-12-13 15:58:16 -05:00 |
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422b9999f5
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add lammps copyright headers
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2022-12-13 15:56:42 -05:00 |
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1440ff7b16
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import fix sgcmc code from lammps-plugin repo
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2022-12-13 15:50:21 -05:00 |
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2421f9098c
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Merge pull request #3517 from akohlmey/document-style-flags
Provide more and updated details about implementing new styles in LAMMPS
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2022-12-10 09:59:01 -05:00 |
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4a18561005
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Merge pull request #3552 from lammps/kk_min_bug
Fix bug in Kokkos minimize on GPUs
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2022-12-09 19:30:53 -05:00 |
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5e2a8beb4a
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Fix bug in Kokkos minimize on GPUs
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2022-12-09 14:28:26 -07:00 |
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213a2a21ea
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Merge pull request #3548 from akohlmey/collected-small-changes
Collected small changes and fixes
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2022-12-06 20:13:19 -05:00 |
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77cbd8c1c9
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update .gitignore for renamed source file
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2022-12-05 19:47:08 -05:00 |
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2f8c379e37
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Merge branch 'ml-pod-fixes' into collected-small-changes
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2022-12-05 19:18:03 -05:00 |
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2c6cd42038
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silence compiler warnings about unused function parameters
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2022-12-05 19:17:47 -05:00 |
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92d8994189
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add initializer for podptr
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2022-12-05 18:03:43 -05:00 |
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1fa0b432a4
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avoid making members public
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2022-12-05 18:03:43 -05:00 |
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69d402fa7b
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handle dead code
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2022-12-05 18:03:43 -05:00 |
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20f568e1ae
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avoid division by zero
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2022-12-05 18:03:39 -05:00 |
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f33d7b8fc1
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avoid string copy
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2022-12-05 18:03:28 -05:00 |
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ecf5b5a848
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use call-by-reference to pass datastruct to functions
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2022-12-05 17:30:13 -05:00 |
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080b3b9ccb
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avoid 32-bit integer overflow
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2022-12-05 13:23:12 -05:00 |
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08129bfc00
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Merge branch 'develop' into collected-small-changes
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2022-12-05 12:40:28 -05:00 |
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31ca8fbbed
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Merge pull request #3449 from cesmix-mit/pod
ML potentials with proper orthogonal descriptors
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2022-12-05 12:29:13 -05:00 |
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642aaf3d7d
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2022-12-05 11:18:06 -05:00 |
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be17106ecf
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Merge branch 'develop' into collected-small-changes
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2022-12-05 07:02:13 -05:00 |
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0c238d179d
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Merge pull request #3544 from robeme/electrode
Electrode package update
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2022-12-04 20:01:18 -05:00 |
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d4289a2774
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update list of commands in pygments LAMMPS lexer
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2022-12-04 16:59:35 -05:00 |
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e67bec6b2f
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use consistent pygments language tags
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2022-12-04 16:59:17 -05:00 |
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d49840e8d5
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rename doc file for all electrode fixes to fix_electrode.rst
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2022-12-04 16:10:02 -05:00 |
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a96d4101ea
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small doc updates, add version tags, rewrap paragraphs
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2022-12-04 16:07:32 -05:00 |
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1cde202079
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test for coul/slater/long requires KSpace style ewald from KSPACE package
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2022-12-04 04:24:10 -05:00 |
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dac55cf64d
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avoid segfault on short data read when parsing tabulated potentials
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2022-12-03 20:45:52 -05:00 |
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7c0c2234b3
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Remove unused functions
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2022-12-03 09:01:42 -05:00 |
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b61b432078
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update fitpod doc
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2022-12-02 17:42:49 -05:00 |
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fa160a21c2
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Move precision and basename options from param input file to data input file
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2022-12-02 17:41:34 -05:00 |
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1eb489236e
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make certain binlo/binhi are initialized
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2022-12-02 14:35:21 -05:00 |
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6ef59196cf
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Update the description of the fitting in the fitpod doc
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2022-12-02 10:43:01 -05:00 |
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792635d1a9
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address spelling issues
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2022-12-02 10:42:40 -05:00 |
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96c022d2d5
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fix white spaces
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2022-12-02 10:34:02 -05:00 |
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25748781e2
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Update doc for the regularization parameter as an optional input
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2022-12-02 10:33:04 -05:00 |
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e4791356c7
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Add regularization parameter to make the fitting more robust.
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2022-12-02 10:29:46 -05:00 |
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539f5b2fcb
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Merge pull request #11 from akohlmey/pod-updates
ML-POD updates
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2022-12-01 23:34:31 -05:00 |
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5b42b607d9
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add precision parameter keyword to docs
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2022-12-01 23:26:55 -05:00 |
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7968c49916
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rename old log and add logs for second example
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2022-12-01 23:22:27 -05:00 |
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8224e05515
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simplify by making precision directly an integer
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2022-12-01 23:19:38 -05:00 |
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ef7b18cd34
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remove dead code
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2022-12-01 23:19:00 -05:00 |
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7ec27b4c09
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update logs and unit test
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2022-12-01 23:18:41 -05:00 |
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7063574d61
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whitespace
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2022-12-01 23:03:30 -05:00 |
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b9a70c3998
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update unit test
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2022-12-01 22:59:58 -05:00 |
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e79ae87957
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Stabilize the linear solve and update Ta examples
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2022-12-01 22:38:09 -05:00 |
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99b5053991
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Update log files
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2022-12-01 16:07:22 -05:00 |
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