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0bf941219f
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silence compiler warnings
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2022-01-27 17:21:50 -05:00 |
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ede7787741
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Refactor Atom::data_bodies()
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2022-01-04 11:56:56 -05:00 |
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f557bf6e20
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implement suggestion by @rbberger
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2022-01-04 11:37:32 -05:00 |
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c17a183816
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do error checking already in read_data code
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2021-12-31 14:34:09 -05:00 |
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6d9764e140
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add missing advance of buffer pointer
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2021-12-31 00:14:52 -05:00 |
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e6e9aed385
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modernize/correct parsing for Bonus and Bodies sections
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2021-12-30 22:58:14 -05:00 |
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8d53cd1e5d
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modernize parsing of Velocities section of data files
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2021-12-30 19:14:09 -05:00 |
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7f2b505df3
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apply utils overloads
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2021-12-30 11:14:48 -05:00 |
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64d6a2fd1f
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modernize parsing of the Atoms section
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2021-12-29 20:24:27 -05:00 |
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c97483c46f
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modernize parsing of the Masses section in data files
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2021-12-29 19:36:18 -05:00 |
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78df5c2258
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modernize parsing of Bonds/Angles/Dihedrals/Impropers section of data files
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2021-12-29 19:18:42 -05:00 |
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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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