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72ae091aa6
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Merge remote-tracking branch 'upstream/master' into mliap_so3_ver2
To have a fetch
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2021-06-09 20:31:46 -07:00 |
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b1f8740204
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update
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2021-06-09 16:55:11 -07:00 |
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832ae2c049
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Merge branch 'master' into user-dielectric
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2021-06-08 17:11:37 -04:00 |
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b8236c6402
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improve error messages by printing unrecognized property
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2021-06-08 11:19:21 -04:00 |
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a32e682697
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error exit if driver sends number of atoms. add comment why.
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2021-06-08 10:38:28 -04:00 |
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0bc86a7eea
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modernize and reformat code
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2021-06-05 21:43:38 -04:00 |
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c5c9a27593
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protect OpenMP pragma with preprocessor define
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2021-06-05 16:24:39 -04:00 |
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3a73dd831a
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fix bug when reporting fix wall energies
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2021-06-05 16:16:57 -04:00 |
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655c7b02ec
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update conventional build installation
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2021-06-05 16:03:31 -04:00 |
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1fb4ec663b
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port code to current LAMMPS style and make it compatible with OpenMP 4.x compilers
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2021-06-05 15:55:23 -04:00 |
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ac403394e4
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disable clang-format processing for .cpp files by default
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2021-06-05 12:14:46 -04:00 |
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6b6cae7c11
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update dependencies
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2021-06-05 11:28:11 -04:00 |
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f7bae950e8
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update .gitignore
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2021-06-05 11:24:03 -04:00 |
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672fa7d8ff
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move /omp styles to USER-OMP package
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2021-06-05 11:21:26 -04:00 |
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7928e90179
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make headers compatibel with clang-format
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2021-06-05 11:20:47 -04:00 |
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076e25f2a5
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update LAMMPS homepage URLs
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2021-06-05 11:16:27 -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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f92bee868a
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whitespace fixes
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2021-06-05 11:12:58 -04:00 |
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2dd7a0a678
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Removed debugging leftover
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2021-06-04 23:09:27 -05:00 |
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ed604e906b
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Updated README for USER-DIELECTRIC
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2021-06-04 22:41:25 -05:00 |
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b92c2ab873
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correct broadcast for atom->natoms
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2021-06-03 16:14:14 -04:00 |
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2afa783e1e
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silence compiler warning
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2021-06-03 16:13:38 -04:00 |
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1ce50e0b1d
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Minor updates to fix polarize/*
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2021-06-02 10:37:43 -05:00 |
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d4a6c718a9
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Moved citation to a single place
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2021-06-02 09:22:36 -05:00 |
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f2974d3b1b
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More cleanup to fix polarize*
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2021-06-01 16:54:47 -05:00 |
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faccf52922
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Updated dielectric/omp pair styles
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2021-06-01 16:31:13 -05:00 |
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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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4736d15b7c
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replace outdated email address
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2021-05-31 11:40:15 -04:00 |
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458af788e1
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Minor edits and cleanup
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2021-05-30 11:33:06 -05:00 |
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be6be2fc07
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Fixed a bug with AtomVecDielectric for pack fields_border
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2021-05-30 10:29:28 -05:00 |
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30e18a1b76
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Added compute efield/atom and citation for the fixes polarize*
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2021-05-28 16:06:36 -05:00 |
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127627a5f7
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Updated Install.sh
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2021-05-28 15:42:03 -05:00 |
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1fd6014eca
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Updated fix polarize/bem/gmres and fix polarize/functional
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2021-05-28 15:38:02 -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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e248faa9bd
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silence compiler warnings
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2021-05-28 14:09:41 -04:00 |
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14f0c215eb
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make console detection smarter and don't use a pager at all with OpenMPI
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2021-05-28 14:09:32 -04:00 |
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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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6f00e98945
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Merge pull request #2785 from akohlmey/next_patch_release
Step version string for next patch release
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2021-05-27 17:13:03 -04:00 |
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bd1c5592ab
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Merge pull request #2784 from akohlmey/set-python-home
Internally set PYTHONHOME for LAMMPS on Windows
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2021-05-27 16:45:34 -04:00 |
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2ee3e5851d
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step version string for next patch release
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2021-05-27 15:25:40 -04:00 |
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86059433f6
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Merge pull request #2570 from kipbarrett/pair_rann
Add new Package USER-RANN with pair style rann for using a neural network to compute energies and forces
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2021-05-27 13:07:26 -04:00 |
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a660f286b1
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internally forward LAMMPSHOME environment variable, if present, to PYTHONHOME
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2021-05-27 12:39:25 -04:00 |
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76a472d8b8
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Merge pull request #2640 from ndtrung81/eam-gpu
Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu…
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2021-05-27 12:11:13 -04:00 |
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258afaafd8
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whitespace
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2021-05-26 16:05:52 -04:00 |
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80fc111b5c
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add new package to .gitignore
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2021-05-26 16:05:45 -04:00 |
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64aa84a851
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remove dead code
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2021-05-26 16:01:26 -04:00 |
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f703025c32
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whitespace
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2021-05-26 16:01:03 -04:00 |
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368765f10f
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disable automatic clang-format processing for .cpp files
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2021-05-26 15:41:44 -04:00 |
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769183c94f
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simplify and reformat
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2021-05-26 15:40:15 -04:00 |
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4794b4cd38
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update include files according to LAMMPS' conventions
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2021-05-26 15:26:25 -04:00 |
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