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0b4256e67a
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valid numeric type strings can include *
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2021-01-26 22:55:19 -05:00 |
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5d2e3b3ecb
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direct support for coeff commands
pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
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2021-01-25 20:08:25 -05:00 |
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c7215b54be
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add labelmap function to variable command
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2021-01-23 17:28:11 -05:00 |
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67c2352015
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actually assume type labels don't start with number
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2021-01-22 21:47:48 -05:00 |
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532242f5e1
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begin docs
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2021-01-19 23:55:32 -05:00 |
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a0c4fac428
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assume type labels begin with letter
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2021-01-19 22:56:06 -05:00 |
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739dc46fab
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type labels: restart support
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2021-01-19 21:52:22 -05:00 |
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e138cf2476
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add labelmap command
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2021-01-15 21:46:40 -05:00 |
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93c33ac4f4
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type label support for molecule files
replace types directly for molecule files
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2021-01-12 17:52:55 -05:00 |
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d7fb74f0be
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multi-data-file support for bond, angles, diheddral, impropers
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2021-01-11 16:00:37 -05:00 |
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03b697a6e0
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labels: introduce framework for multiple data files
subsequent data files merge types with first
starting with support for selected atom types sections, will attach small example to PR
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2021-01-08 23:22:19 -05:00 |
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d01b19923d
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add write_data support, for testing
also refactor label map initialization, memory cleanup
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2021-01-07 23:01:15 -05:00 |
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73968fb4d8
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prepare for multiple data files
not yet tested
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2021-01-07 20:15:25 -05:00 |
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48e1d202fe
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refactor to use read_data local lmap
also add errors to enforce order of read_data sections
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2021-01-07 10:37:24 -05:00 |
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fef2d178e4
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use vector<string> for type label arrays
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2020-12-17 14:21:42 -05:00 |
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bc32dfb480
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refactor into label_map class
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2020-12-16 23:07:58 -05:00 |
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40953643ec
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clean up atom.cpp type labels
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2020-12-16 19:13:11 -05:00 |
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767584df36
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add find_type function
find integer type from type label
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2020-12-16 17:39:07 -05:00 |
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a0911b7563
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read_data: add bond, etc. label sections
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2020-12-16 17:00:05 -05:00 |
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af1e96c6df
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generalize read typelabel function
will greatly reduce code # of lines
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2020-12-16 12:43:17 -05:00 |
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e4c7ec6933
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read_data: add atomtypelabels section
type labels for atoms
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2020-12-16 12:26:31 -05:00 |
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305607d019
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type labels: make space for labels
put labels in atom.cpp for easy access
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2020-12-16 11:27:05 -05:00 |
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1fee2add51
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Merge pull request #2518 from ellio167/bump-kim-api-2.2.1
update for kim-api-2.2.1
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2020-12-14 17:17:52 -05:00 |
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7f29c56c8f
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update for kim-api-2.2.1
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2020-12-14 00:03:59 -06:00 |
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33888ec345
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Merge pull request #2507 from ohenrich/user-cgdna
USER-CGDNA: Introduced ellipsoid pointer in quaternion data access
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2020-12-07 18:35:05 -05:00 |
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9feb7414f1
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Merge pull request #2510 from athomps/wurtzite-error
Fixed error in Wurtzite script and added more explanation
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2020-12-07 18:20:15 -05:00 |
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d350f46a2c
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Fixed error in Wurtzite script and added more explanation
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2020-12-07 09:22:34 -07:00 |
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90f00c01a4
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Introduced ellipsoid pointer in quaternion data access
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2020-12-03 12:57:55 +00:00 |
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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
patch_30Nov2020
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2020-11-30 17:58:01 -05:00 |
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cec3e08569
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Merge pull request #2499 from rbberger/small_changes
Small changes before next release
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2020-11-30 17:57:35 -05:00 |
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302d024909
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Make reaxc test case less sensitive
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2020-11-30 17:03:10 -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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c6eed8c3e1
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Merge pull request #2497 from stanmoore1/kk_update_3.2.1
Update Kokkos library in LAMMPS to v3.2.1
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2020-11-30 15:37:55 -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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ce3c92d52e
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Avoid duplicate doc target
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2020-11-30 14:55:35 -05:00 |
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14f691f0af
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Add support for NVIDIA OpenCL in Ubuntu gpu containers
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2020-11-30 14:46:24 -05:00 |
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a67c4d8d05
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Fix Kokkos verison
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2020-11-30 12:23:33 -07:00 |
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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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369197fd5e
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Update KOKKOS.cmake
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2020-11-30 10:55:40 -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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a6037a957f
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Update Kokkos library in LAMMPS to v3.2.1
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2020-11-30 10:36:13 -07:00 |
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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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7edc34f81c
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Merge pull request #2495 from auroraustc/fix-fortran2-build
add LAMMPS_LIB_MPI flag to COUPLE-fortran2
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2020-11-29 21:25:33 -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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f58d87b3ec
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Merge pull request #2478 from rbberger/python_interface_coverage
Add Python unit tests to increase test coverage
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2020-11-29 15:19:42 -05:00 |
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