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3c34bdfded
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Updated the build files
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2020-12-03 19:04:53 -07:00 |
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16f11f3421
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Moved all mliappy files in to src/MLIAP and examples/mliap
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2020-12-03 18:40:01 -07:00 |
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664ed0f850
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Merge remote-tracking branch 'origin/mliappy2' into mliappy3
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2020-12-03 17:37:26 -07:00 |
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97b77e0f13
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Added preprocessor flag
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2020-11-30 19:29:28 -07:00 |
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280c2258c7
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Trying to recover from README merge conflict
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2020-11-30 16:20:28 -07:00 |
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5ea9d97024
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Merge pull request #2498 from rbberger/next_lammps_version
Step version string for next LAMMPS release
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2020-11-30 17:58:01 -05:00 |
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85a69cedcf
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whitespace
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2020-11-30 15:40:32 -05:00 |
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b5d43f1570
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Merge branch 'master' into small_changes
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2020-11-30 15:39:25 -05:00 |
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cf608d221c
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Merge pull request #2436 from stanmoore1/eam_tweaks
Kokkos EAM tweaks for V100
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2020-11-30 15:38:16 -05:00 |
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40dd4e57fb
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Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
Bond/react: molecule keyword + bugfixes
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2020-11-30 15:35:14 -05:00 |
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0f27ba34b0
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whitespace
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2020-11-30 13:33:09 -05:00 |
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5ffba2d2fa
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step version string for next LAMMPS release
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2020-11-30 13:27:35 -05:00 |
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ec7d3dd84c
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Add tweak suggested by @weinbe2 to reduce memory reads
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2020-11-30 11:21:16 -07:00 |
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e2e86bbffa
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Merge pull request #2486 from tomswinburne/master
Very minor bug fix for NEB
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2020-11-30 12:55:21 -05:00 |
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e0c87fc0b6
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Merge pull request #2419 from akohlmey/reset-invalid-image-flags
Reset invalid image flags on read_data
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2020-11-30 12:53:50 -05:00 |
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91f21fcd9e
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Merge pull request #2487 from akohlmey/collected-small-changes
Collected small changes and fixes
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2020-11-30 11:36:23 -05:00 |
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7555c82c09
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Merge pull request #2492 from lammps/balance-neigh-skin
separate cut planes by neigh skin for balance shift
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2020-11-29 17:05:27 -05:00 |
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bddbc516b5
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Merge branch 'master' into collected-small-changes
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2020-11-29 12:26:30 -05:00 |
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357e1de919
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Merge pull request #2477 from yafshar/kim_improvement
Misc. KIM updates
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2020-11-29 12:17:17 -05:00 |
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76f43f4c57
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Merge pull request #2440 from evoyiatzis/bond_gaussian
Bond & angle styles gaussian
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2020-11-29 10:13:51 -05:00 |
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8df0ee0dfa
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make new warning more gentle
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2020-11-27 12:15:31 -05:00 |
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fcf5f34a49
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memory fix
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2020-11-27 12:08:09 -05:00 |
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35f2c9bdf2
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Several improvements to capabilities and build.
- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
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2020-11-26 12:40:28 -07:00 |
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3601be6ceb
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Update the list of include statements, for classes derived from Pointers
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2020-11-26 10:40:17 -06:00 |
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dde42a5bd0
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updated pbc correction
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2020-11-26 16:10:58 +01:00 |
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f05a53cb9a
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whitespace (again)
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2020-11-25 16:51:43 -05:00 |
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82703e5bac
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update fmtlib to version 7.1.3
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2020-11-25 16:51:43 -05:00 |
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f0e4f9932f
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whitespace fixes
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2020-11-25 16:51:43 -05:00 |
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9d7319dd2b
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whitespace fixes
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2020-11-25 16:51:41 -05:00 |
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849e5ffee2
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add option to extract newton_bond/newton_pair settings
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2020-11-25 16:51:37 -05:00 |
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5e75b8d58c
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Merge branch 'master' into jstewa-snl/master
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2020-11-25 16:04:38 -05:00 |
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6932426973
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update src/USER-MISC/README
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2020-11-25 15:59:08 -05:00 |
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abdfcceab2
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Merge branch 'master' into bond_gaussian
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2020-11-25 15:50:54 -05:00 |
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ec662a41de
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Merge branch 'master' of github.com:lammps/lammps into kk_reax_tweaks
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2020-11-25 10:38:07 -07:00 |
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109cee1ce1
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Doc string update for Pair::ev_setup()
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2020-11-24 14:24:53 -05:00 |
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c7d8e93f5a
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Add missing init of virial
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2020-11-24 13:55:10 -05:00 |
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af0df870f4
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Fix bug introduced by uninitialized moloffset
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2020-11-24 13:55:10 -05:00 |
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1769f1d3a1
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separate cut planes by neigh skin for balance shift
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2020-11-24 09:06:15 -07:00 |
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d59aba43e7
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Merge pull request #2469 from yafshar/kim
Fix a bug in pair_kim
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2020-11-23 14:11:50 -05:00 |
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1a2911c883
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Merge pull request #2420 from rbberger/mpi_tests
Add MPI-enabled unit tests (C/C++ only)
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2020-11-23 10:35:55 -05:00 |
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b8d821e1f9
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Merge pull request #2481 from lammps/energy_virial_constants
Introduce enums for energy and virial flags
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2020-11-23 10:35:20 -05:00 |
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519fbcbc01
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Correct the KIM objects names to be consistent, and fix their white spaces
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2020-11-23 08:44:36 -06:00 |
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15ee87fc12
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Set the identity of the Log object
Set the identity of the Log object associated with different KIM
objects.
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2020-11-23 08:44:35 -06:00 |
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883c665168
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Add the missing headers
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2020-11-23 08:44:35 -06:00 |
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7f6089e259
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Clean up the interface, update the error messages, remove sstream and update to use the fmt::format, update the headers
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2020-11-23 08:44:35 -06:00 |
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bb77f294e8
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Update the KIM_SupportStatus WARNING message to only appear on master node
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2020-11-23 08:44:35 -06:00 |
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b0d2e4c135
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Update the vflag_atom based on the intended use in LAMMPS
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2020-11-23 08:44:31 -06:00 |
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3f31c69216
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Update the vflag_atom based on the intended use in LAMMPS
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2020-11-23 08:33:19 -06:00 |
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e1835250c7
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missing brace
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2020-11-20 13:51:08 -07:00 |
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0623817afe
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Updated README
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2020-11-20 11:47:31 -07:00 |
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