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564a8e88c1
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use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
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2023-07-11 10:31:16 -04:00 |
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ab1e090e0e
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neighbor list skin is added to custom cutoff automatically
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2023-06-29 21:32:04 -04:00 |
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91e0d0411b
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one more programming style tweak
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2023-05-15 02:04:17 -04:00 |
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d584f2fe50
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follow LAMMMPS' programming style more closely
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2023-05-15 01:58:45 -04:00 |
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17747a3c58
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moved scaling to immediately after compute and removed virial scaling
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2023-05-14 15:07:31 -05:00 |
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a6310f170a
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streamlined scaling implementation
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2023-05-08 18:37:51 -05:00 |
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d8584bb15a
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Hacky first pass at kim scaling
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2023-05-06 16:31:30 -05:00 |
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f4314076ae
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address scoping issues, use constexpr for unit constants, modernize
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2023-03-20 06:18:17 -04:00 |
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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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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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77fb3e8af8
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improve error messages
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2022-09-27 20:55:55 -04:00 |
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90384371c0
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this is redundant, since we set one_coeff and thus * * is required
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2022-09-27 20:55:45 -04:00 |
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6262f3c537
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improve error message
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2022-09-26 10:23:15 -04:00 |
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c2115c27e8
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regularize a few citation reminders
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2022-08-13 02:10:28 -04:00 |
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d6f7570d57
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avoid redundant use of boolean literals
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2022-04-10 20:47:31 -04:00 |
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39b316729b
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use auto type when assigning from cast or using new
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2022-04-10 18:16:36 -04:00 |
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120c080fc2
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avoid converting a null pointer to a std::string and correct error check
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2022-03-28 15:07:23 -04:00 |
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9920b22509
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programming style updates
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2022-03-28 15:06:55 -04:00 |
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decdcd0b55
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Revert "programming style updates"
This reverts commit 5242409ebd.
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2022-03-08 06:15:11 -05:00 |
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5242409ebd
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programming style updates
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2022-03-08 05:17:18 -05:00 |
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369b8365bf
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update QEQ, ASPHERE, and KIM packages to use new neighbor list request API
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2022-03-08 05:16:55 -05:00 |
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de4a9f268e
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rename reverse communication calls
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2022-02-21 21:18:28 -05:00 |
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88631372ec
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use nullptr instead of NULL or 0 where applicable
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2021-10-12 21:47:02 -04:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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d1941392d3
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disable clang-format for all existing .cpp files (for now)
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2021-05-05 23:53:38 -04:00 |
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e9e0bb71b6
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Use varargs version of Error:all() and Error::one() where applicable
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2021-04-25 21:30:51 -04:00 |
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ca1496e028
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simplify
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2021-03-22 21:36:25 -04:00 |
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c00887020e
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Add support for unpublished KIM potential citations and citation from pair_kim
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2021-03-09 10:56:50 -06:00 |
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0ad39757e2
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Cleaning up legacy C-style string processing
Most of the C-style strcmp in the code are replaced with string for
simpler/safer/readable alternatives,
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2021-02-25 13:55:24 -06:00 |
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7d49773294
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updating the kim citation report to lammps conventions
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2021-02-25 08:22:36 -06:00 |
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8c9e9fa9ee
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add removed commands to Deprecated commands list and processing
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2021-02-23 09:36:20 -05:00 |
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464d9a01c5
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apply utils::strdup() in a few more cases
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2021-02-23 06:48:45 -06:00 |
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21a78d8031
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Corect the function name in lower case
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2021-02-23 06:12:08 -06:00 |
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a73f6f58ad
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Extra check to prevent illegal neighbor request esp, in unit conversion mode
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2021-02-23 06:12:06 -06:00 |
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302be3f946
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Fix typo
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2021-02-04 10:09:14 -06:00 |
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8da3bc9144
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Increment instance_me in pair_kim to ensure neighbor correct list updates
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2021-02-04 09:47:29 -06:00 |
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c9cf8b57f4
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Fix behavor of a 2nd call to 'pair_style kim ...' & a bug for parameter changes
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2021-02-04 09:45:08 -06:00 |
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5ddeb45c0a
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whitespace
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2020-12-17 09:25:54 -05:00 |
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df58a1fc5f
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Update the eflag_global & eflag_atom
Update the eflag_global & eflag_atom use based on
the flag use in LAMMPS.
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2020-12-15 15:22:24 -06:00 |
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bddbc516b5
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Merge branch 'master' into collected-small-changes
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2020-11-29 12:26:30 -05:00 |
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3601be6ceb
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Update the list of include statements, for classes derived from Pointers
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2020-11-26 10:40:17 -06:00 |
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f0e4f9932f
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whitespace fixes
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2020-11-25 16:51:43 -05:00 |
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15ee87fc12
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Set the identity of the Log object
Set the identity of the Log object associated with different KIM
objects.
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2020-11-23 08:44:35 -06:00 |
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883c665168
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Add the missing headers
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2020-11-23 08:44:35 -06:00 |
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7f6089e259
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Clean up the interface, update the error messages, remove sstream and update to use the fmt::format, update the headers
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2020-11-23 08:44:35 -06:00 |
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bb77f294e8
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Update the KIM_SupportStatus WARNING message to only appear on master node
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2020-11-23 08:44:35 -06:00 |
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b0d2e4c135
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Update the vflag_atom based on the intended use in LAMMPS
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2020-11-23 08:44:31 -06:00 |
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3f31c69216
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Update the vflag_atom based on the intended use in LAMMPS
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2020-11-23 08:33:19 -06:00 |
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355ddce286
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Update the vflag_atom based on the intended use in LAMMPS
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2020-11-11 05:36:48 -06:00 |
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