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1b552de1cd
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make default settings() functions for bonded interactions error out with arguments
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2022-05-14 17:55:56 -04:00 |
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42a4fba390
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implement better checking for atom_style arguments and remove redundant code
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2022-05-14 15:43:11 -04:00 |
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173e80a970
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Merge pull request #71 from jtclemm/create-atoms-mesh
Fixing typos and cleaning up quasirandom comments
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2022-05-14 15:13:27 -04:00 |
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55fef9a482
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Fixing typos and cleaning up quasirandom comments
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2022-05-14 11:39:20 -06:00 |
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9a9bb749fa
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2022-05-14 10:39:18 -04:00 |
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223aebe3fb
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Merge pull request #3251 from stanmoore1/kk_update_3.6.0
Update Kokkos library in LAMMPS to v3.6.0
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2022-05-14 10:38:41 -04:00 |
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168d3bdd3c
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Correctly handle the case that the YAML python module is not installed
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2022-05-14 10:15:40 -04:00 |
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9661711a1e
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avoid out-of-bounds access in dump style cfg, update docs with simpler semantic
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2022-05-14 09:39:50 -04:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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2f0baa86d6
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configure desired clang-tidy settings explicitly, must unset variable to turn off
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2022-05-14 07:13:25 -04:00 |
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b8a4ddc42a
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Merge pull request #3264 from stanmoore1/kk_pace_release
Add Kokkos version of ML-PACE
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2022-05-13 23:36:05 -04:00 |
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90797d53d9
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one more batch of clang-tidy fixes
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2022-05-13 23:21:14 -04:00 |
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940e88d2ca
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more clang-tidy fixes
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2022-05-13 21:12:48 -04:00 |
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9c16819305
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update code with clang-tidy fixes
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2022-05-13 18:26:38 -04:00 |
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3782eea7c4
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must always compile MDI library with position independent code
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2022-05-13 18:25:59 -04:00 |
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0382fc00c8
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Update unified LJ pickle script
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2022-05-13 15:33:50 -06:00 |
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056fd8be8f
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always build yaml-cpp included in PACE as static library
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2022-05-13 17:00:37 -04:00 |
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99cd9d026b
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Fix thermo, run of unified LJ script
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2022-05-13 14:49:30 -06:00 |
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3045f1d3cb
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Add pickle method to base class
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2022-05-13 14:45:44 -06:00 |
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59560c47a7
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Small tweak
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2022-05-13 14:23:27 -04:00 |
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979f84f96f
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Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.6.0
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2022-05-13 14:03:09 -04:00 |
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66abc00e3c
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Add comment about MPI on Crusher
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2022-05-13 13:33:27 -04:00 |
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c41ad91a9d
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add support for reading binary STL files
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2022-05-13 12:18:22 -04:00 |
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545cec1785
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Fix copy/paste issue
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2022-05-13 10:15:25 -06:00 |
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658a89e401
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document .lammpsbin suffix for trajectory files
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2022-05-13 11:15:06 -04:00 |
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35dd5bc978
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fix typo
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2022-05-13 03:00:31 -04:00 |
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90e2d9e966
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tweak code comments
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2022-05-12 16:51:24 -06:00 |
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042564decd
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add deprecation info for old porosity option
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2022-05-12 16:48:03 -06:00 |
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3eea2463a1
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Tweak error message
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2022-05-12 16:00:22 -06:00 |
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d207d53fd1
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whitespace
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2022-05-12 15:34:08 -06:00 |
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d7bad09d35
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Add Kokkos version of ML-PACE
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2022-05-12 15:25:07 -06:00 |
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58093fec99
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accept .lammpsbin in addition to .bin for binary format output
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2022-05-12 15:26:39 -04:00 |
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4077c5c8ba
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add get_dump_by_id() API that mirrors other recent additions
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2022-05-12 14:48:03 -04:00 |
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0577bb6269
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use Output::add_dump() and the dump_creator map and templates etc.
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2022-05-12 14:47:16 -04:00 |
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aff72c56a5
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make Output::add_dump() return pointer to the created dump
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2022-05-12 14:46:02 -04:00 |
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c3a454370e
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work around "fix not computed at compatible times" errors with write_dump
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2022-05-12 14:12:13 -04:00 |
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301bd95900
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small tweak
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2022-05-12 13:17:51 -04:00 |
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04537c9f22
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Merge pull request #3263 from OrbitalC/compute_mliap_so3
adding so3 descriptor support for compute_mliap
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2022-05-12 11:01:01 -04:00 |
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e8493a08b4
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destroying selfid
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2022-05-12 15:46:23 +01:00 |
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ad25fd78e0
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fixed forward comm bug for tube ends
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2022-05-12 14:31:15 +01:00 |
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5ad821ca5e
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apply clang-format
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2022-05-12 09:24:37 -04:00 |
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78d976bd36
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Merge pull request #3260 from Colvars/colvars-update
Update Colvars to version 2022-05-09
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2022-05-12 08:40:29 -04:00 |
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371141f915
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adding support for compute_mliap so3
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2022-05-12 14:12:57 +02:00 |
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f15c4852c9
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added forward comm case for less than two 1-2 neighbors (for cnt ends)
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2022-05-11 20:29:16 +01:00 |
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2a7d6adb31
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added self-interaction exclusion based on bond topology
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2022-05-11 19:07:32 +01:00 |
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3ea249a576
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fix minor documentation issues
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2022-05-11 13:23:59 -04:00 |
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dd5305bfd0
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added self-interaction chain identification, now needs to be removed
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2022-05-11 17:43:44 +01:00 |
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4cc3bdd35f
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adjust keyword/function names and command line to be simpler to use
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2022-05-11 09:25:27 -04:00 |
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227c4853f1
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programming style
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2022-05-11 08:13:13 -04:00 |
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442116b305
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update
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2022-05-11 08:12:59 -04:00 |
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