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ddf97fa8fc
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tweak error messages
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2021-11-24 15:34:43 -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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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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5b40e4cb38
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new accessor APIs for fixes and computes in Modify plus a few applications
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2021-10-16 06:00:28 -04:00 |
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f4851e9103
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change check for reset image flags to print messages only once per data file
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2021-10-13 21:54:18 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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12406b90a1
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more iwyu header updates
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2021-09-18 21:24:01 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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94f83c172a
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simplify and modernize code a little
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2021-09-15 23:15:14 -04:00 |
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7d92d665e8
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use explicit scoping when virtual dispatch is not available.
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2021-09-15 16:08:17 -04:00 |
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9c301822fd
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use nullptr
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2021-09-15 14:57:10 -04:00 |
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eaf5e08542
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detect invalid use and silence compiler warnings
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2021-08-24 14:27:20 -04:00 |
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845cebaab1
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Add comment
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2021-08-19 14:02:57 -06:00 |
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7d0c052425
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Fix deallocation with Kokkos
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2021-08-19 14:00:37 -06:00 |
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b19a211d70
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update code
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2021-08-18 18:06:21 -04:00 |
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1e37d1ad7f
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pretty
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2021-08-18 14:34:03 -04:00 |
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e08c4abb4b
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whitespace fixes
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2021-08-18 13:06:00 -04:00 |
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e6af1eecb8
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resolved merge conflicts with master
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2021-08-17 11:55:33 -06:00 |
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e29bd3d157
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update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
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2021-08-06 14:07:43 -04:00 |
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e6181d14d7
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Use latest versions in master branch
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2021-07-15 13:53:15 +01:00 |
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0f0059269d
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Modified data_bonds_post() and calling structure
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2021-07-15 13:36:40 +01:00 |
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65e2d8fd5e
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Added data_bonds_post2() method for testing purposes
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2021-07-05 17:29:11 +01:00 |
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4b81802ae8
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Created new feature branch for PR as per request
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2021-07-05 16:07:40 +01:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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8e185a1a12
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rename USER-DPD to DPD-REACT
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2021-06-29 19:41:23 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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13b8c63e7a
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Merge branch 'master' into user-dielectric
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2021-06-05 11:14:44 -04:00 |
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c12f7e226b
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More cleanup to fix polarize*, access to the per-atom variables from the Atom class, and updates to doc pages
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2021-06-01 11:22:14 -05:00 |
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342c84aba4
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Updated AtomVecDielectric to support atom properties like full (molecule, bonds, angles, dihedrals, special)
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2021-05-28 15:14:56 -05:00 |
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454e11f7a5
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Bringing USER-DIELECTRIC up-to-date with latest changes in upstream LAMMPS
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2021-05-28 12:41:52 -05:00 |
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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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4738337e47
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update/trim list of include files according to the IWYU principle
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2021-04-24 13:22:39 -04:00 |
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42895ac6df
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Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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ece2433208
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use utils::strdup() for duplicating strings
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2021-03-15 17:55:19 -04:00 |
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8c4918457f
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consistently compare atom->molecular against enumerator constants
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2021-03-14 01:25:22 -05:00 |
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3183c4bdb7
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avoid calling strtok() when reading per-atom data in data files
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2021-03-13 19:23:24 -05:00 |
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826c618aa9
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replace a few more cases of atoi()/atof() with utils::*numeric() functions
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2021-02-21 15:09:50 -05:00 |
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45f6e9ec2e
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whitespace
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2021-02-17 18:47:41 -05:00 |
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d3123dd5c3
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Feb2021 GPU Package Update - Core LAMMPS Files
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2021-02-15 08:37:38 -08:00 |
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e2e6639013
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add typecast to avoid (unlikely but possible) integer overflows.
this will silence a lot of static code analysis warnings
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2021-02-02 17:27:04 -05:00 |
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386fe6158a
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edits to doc pages, including per-atom variables
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2021-01-12 09:07:23 -07:00 |
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0b14770468
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merge with current master
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2021-01-11 16:13:33 -07:00 |
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382ade15fe
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more consistent formatting of for/while loops and if statements
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2020-12-30 09:09:08 -05:00 |
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a96cb43957
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Merge branch 'master' into reset-invalid-image-flags
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2020-11-11 16:15:11 -05:00 |
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23e2a4af00
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use symbolic constant
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2020-10-23 21:50:18 -04:00 |
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adf74b3a22
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use https://lammps.sandia.gov based URLs consistently
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2020-10-21 16:45:30 -04:00 |
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64b046e022
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implement that non-zero image flags will be reset to 0 for non-periodic directions when reading a data file
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2020-10-11 20:20:00 -04:00 |
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43f2c14c8b
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print warning when reading data files with non-zero image flags for non-periodic boundaries
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2020-10-09 13:24:53 -04:00 |
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e1397b9a88
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Merge branch 'master' into collected-small-changes
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2020-09-18 16:11:47 -04:00 |
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