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cf5c42889d
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avoid dereferencing reaxff object when no reaxff pair style in use
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2024-11-15 13:01:23 -05:00 |
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2d2bc029a4
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Merge branch 'develop' into qtpie
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2024-11-12 11:37:40 -08:00 |
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d5f630db6c
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Fix sign used for atom-style potential
A positive sign in front of the electric potential is consistent with
E = -grad(electric potential).
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2024-09-30 12:28:16 +01:00 |
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f875b1e110
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Tweak error message to use correct style
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2024-09-09 17:51:19 -06:00 |
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4aca808da6
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Casts need to be bigint
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2024-08-29 17:40:38 -06:00 |
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6fd022695a
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Tweak error message
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2024-08-29 14:23:49 -06:00 |
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571076a5a7
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Gracefully error out if integer overflow in ReaxFF or QEq
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2024-08-29 14:18:08 -06:00 |
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8d69bd77ef
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don't throw an error when reading QEq parameters from file
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2024-06-19 18:28:04 -04:00 |
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41227e0e93
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apply param per type check only on atom types in fix group
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2024-06-18 08:35:18 -04:00 |
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5e72dc0d6b
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error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
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2024-06-18 06:59:12 -04:00 |
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94e9fe5df3
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flag error with explanation when removed keyword "reax/c" is used instead of a file not found
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2024-03-08 12:13:42 -05:00 |
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6ff87f5c39
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remove reax/c aliases and related code checking for them
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2023-11-30 05:41:05 -05:00 |
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5a455c5e3a
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remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
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2023-09-26 23:56:51 -04:00 |
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01b481ec4f
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Small tweaks
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2023-05-26 15:27:15 -07:00 |
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d190249e98
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add documentation and checks
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2023-05-22 00:10:01 +10:00 |
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fe7a6fce29
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make QEQ work with atom-style potential
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2023-05-20 14:33:24 +10:00 |
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8d0eb9b1f7
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hook up efield variables to qeq/reaxff
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2023-05-20 14:10:07 +10:00 |
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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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67f6adebb7
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whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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29e1595fb4
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Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
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2022-08-13 04:51:54 -05:00 |
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35a48f273b
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rename local variable shadowing a global one
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2022-06-14 10:45:31 -04:00 |
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423c511d7a
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use explicit scoping in destructor
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2022-06-13 22:10:43 -04:00 |
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69d9c5187e
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refactor group access, enable and apply clang-format
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2022-04-15 15:29:43 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -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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f42635a40d
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Should be nall not nghost
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2022-04-04 12:08:38 -06:00 |
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b4fc86e467
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Fix issues in ReaxFF QEq and ACKS2
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2022-04-04 10:24:54 -06:00 |
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3b0a6ac840
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add support for requesting SSA neighbor lists and update a few more styles
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2022-03-08 06:17:13 -05:00 |
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5888ba0514
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QEq does not require ghosts in the neighbor list
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2022-03-03 16:16:13 -07:00 |
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9a1c994a8e
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Merge branch 'develop' into rename_comm_forw_rev
# Conflicts:
# src/KOKKOS/comm_kokkos.cpp
# src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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2022-02-22 16:45:06 -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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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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da3c3723bd
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add code to print warning if qeq fix is appled to a non-neutral group. document.
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2022-02-17 22:51:49 -05:00 |
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3bc91386a0
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apply include statement updates suggested by running IWYU
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2022-02-13 19:39:15 -05:00 |
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9c8431bf87
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correct calls to memset()
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2022-01-21 06:55:06 -05:00 |
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c8512249b7
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Merge branch 'develop' into modify-fix-compute-accessors
# Conflicts:
# src/PLUGIN/plugin.cpp
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2021-10-27 21:14:05 -04:00 |
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71a24580b8
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remove parser_error exception class ambiguity completely
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2021-10-23 04:24:54 -04:00 |
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47eab736bb
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use anonymous namespace to manage visibility of multiple copies of parse_error class
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2021-10-22 16:14:06 -04:00 |
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8cd4460c62
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fix typo
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2021-10-19 15:50:19 -04:00 |
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3ae0aae018
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update remaining uses of find_fix_by_style()
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2021-10-19 12:36:31 -04:00 |
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06ef216e61
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protect against using multiple fix efield instances. improve error messages.
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2021-10-13 18:26:09 -04:00 |
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547b9850b9
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tiny optimization
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2021-10-13 18:18:58 -04:00 |
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67673a6055
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Fix negative sign in chi_field
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2021-10-13 12:30:19 -06:00 |
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552d960b39
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Fix double space
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2021-10-13 10:43:26 -06:00 |
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e79930dfb9
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add check to prohibit using fix efield component in periodic direction with reaxff
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2021-10-11 16:48:38 -04:00 |
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2290ade2f2
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ensure that fix efield is initialized before accessing its data.
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2021-10-11 15:06:24 -04:00 |
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6d2b32f0b2
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move chi field calculation to fix qeq/reaxff
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2021-10-11 14:35:23 -04:00 |
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1840c51960
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fmt::format() is no longer needed for this explicitly
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2021-09-30 00:32:34 -04:00 |
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359aa1d805
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Merge branch 'master' into acks2_release
|
2021-09-30 00:26:25 -04:00 |
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