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34f44daef5
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some small programming style updates
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2022-12-09 16:56:50 -05:00 |
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b0accb4ebf
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replace atoi() with suitable utility functions
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2022-12-09 16:56:17 -05:00 |
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f24cb96517
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use utils::numeric() instead of atof(), improve error messages
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2022-12-09 16:29:32 -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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f6d6e1ef01
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remove workaround that is no longer needed
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2022-12-09 16:23:10 -05:00 |
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3ab2651851
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must add const attribute to method
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2022-12-09 00:41:23 -05:00 |
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4aaf003fb1
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fix minor issues reported by coverity scan, re-apply clang-format
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2022-12-08 23:59:42 -05:00 |
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f0244255ff
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improve warning message
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2022-12-08 13:35:41 -05:00 |
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34449fc47c
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fix typo and reformat
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2022-12-07 20:41:33 -05:00 |
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4a92316cf2
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improve error message
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2022-12-07 15:02:59 -05:00 |
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739537930d
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use utils::numeric() instead of atof and improve error messages in QEQ package
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2022-12-07 13:35:57 -05:00 |
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92e6c6ea9d
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avoid 32-bit integer overflow for memory allocation
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2022-12-07 13:35:52 -05:00 |
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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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8ade2d1ad9
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-12-06 18:12:07 -06:00 |
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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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0a7943f941
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Merge branch 'lammps:develop' into fortran-fix-external
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2022-12-04 23:36:21 -06:00 |
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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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cf4d1ec744
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add version tags
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2022-12-04 16:30:50 -05:00 |
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97c058d156
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correct syntax-highlighting to use C++ lexer instead of C
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2022-12-04 16:22:15 -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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162f2f9384
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whitespace; versionadded tags
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2022-12-04 00:27:48 -06:00 |
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f381a78c46
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Added missing "call to" in Fortran docs
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2022-12-03 21:52:30 -06:00 |
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411f9b450f
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documented two overlooked functions; added NULL check to neighlist_element_neighbors
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2022-12-03 21:39:14 -06:00 |
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c0345845e8
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unit test for gather and scatter; char* to const char* in library.*
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2022-12-03 20:38:42 -06:00 |
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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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2f321576c5
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Added documentation for scatter and gather; updated other docs
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2022-12-03 16:03:29 -06:00 |
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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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71f086e159
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implemented scatter, gather, and friends; wrote and updated documentation
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2022-12-02 17:19:42 -06:00 |
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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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