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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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968ca6f7ba
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Add missing updates to conventional build system
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2020-11-22 02:40:17 -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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cbde5619b0
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leave placeholder for KSpace in compute centroid/stress/atom
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2020-11-20 10:51:33 -07:00 |
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2d69051cdf
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add documentation for sublo/subhi extracted flags. add corresponding entries to get data type.
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2020-11-19 19:24:36 -05:00 |
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f42e907d30
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update terminology
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2020-11-19 19:06:33 -05:00 |
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371b1a80e3
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add support for '-in none' for multi-partition runs from the library interface
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2020-11-19 18:58:21 -05:00 |
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9306f8a905
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Merge pull request #111 from lammps/master
rebase
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2020-11-19 15:29:08 -05:00 |
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7ec7430c6e
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Update KIM.cmake for kim-api-2.2.0
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2020-11-19 13:29:16 -06:00 |
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dba84be75a
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Update false_positives.txt
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2020-11-19 13:52:58 -05:00 |
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7450d9547a
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add tests for accessing world/universe size and rank with different MPI settings
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2020-11-19 13:52:26 -05:00 |
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6acc69ddd2
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reformat with clang-format
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2020-11-19 13:51:32 -05:00 |
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2a765efc8c
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bond/react: update map file section
retain old section title for backwards compatibility
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2020-11-19 13:50:30 -05:00 |
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c7247aaaaf
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provide access to universe and world size and rank information. and number of OpenMP threads
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2020-11-19 13:49:10 -05:00 |
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949274a2a4
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refactor handling of partition arguments so it does not modify the string passed
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2020-11-19 13:48:28 -05:00 |
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5aff81946b
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bond/react: update examples with new keyword
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2020-11-19 13:48:11 -05:00 |
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3d7fd453c3
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allow extracting variables that are not atom or equal style compatible
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2020-11-19 13:47:23 -05:00 |
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aa129bc218
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bond/react: update doc terminology
change 'bonding atoms' to 'initiator atoms'
(bonds need not form or break between initiator atoms)
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2020-11-19 13:29:55 -05:00 |
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9ea025295d
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need to define LAMMPS_LIB_MPI to make lammps_open() visible
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2020-11-19 11:33:15 -05:00 |
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96dece97ef
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Merge branch 'master' into mpi_tests
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2020-11-19 11:22:58 -05:00 |
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d1af1aa12d
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Merge pull request #2424 from jtclemm/restart_neigh_hist
Patching neighbor history restarts
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2020-11-19 11:13:50 -05:00 |
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96db39f08b
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Merge pull request #2450 from jrgissing/molecule-custom_id_order
molecule: use user-provided IDs in molecule files
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2020-11-18 17:52:16 -05:00 |
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6d0c8e71de
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Correct assignment of centroidstressflag
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2020-11-18 17:51:04 -05:00 |
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5691ec3dfd
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insure cvflag is zero, other tweaks
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2020-11-18 15:05:11 -07:00 |
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61ccccf908
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Merge pull request #2462 from akohlmey/replicate-template-fixes
Preserve molecule templates when using "replicate"
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2020-11-18 16:48:06 -05:00 |
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c62c907281
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doc string tweak
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2020-11-18 13:02:07 -07:00 |
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006fae0ee1
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one more optimization
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2020-11-18 12:52:59 -07:00 |
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3ee6203e5a
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simplification to Pair::ev_setup()
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2020-11-18 12:51:24 -07:00 |
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8ca690acd3
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missed one file
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2020-11-18 12:22:06 -07:00 |
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0876684780
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energy/virial flags with CENTROID enum
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2020-11-18 12:17:14 -07:00 |
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7507773ead
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Merge pull request #2441 from stanmoore1/kk_fix_shake
Add Kokkos support for fix shake and forward comm on Device for fixes
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2020-11-18 11:17:57 -05:00 |
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1002383a45
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Merge branch 'master' into replicate-template-fixes
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2020-11-18 10:37:57 -05:00 |
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898ffc7d80
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Merge branch 'master' into reset-invalid-image-flags
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2020-11-18 10:36:54 -05:00 |
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ce9d85d11c
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pbc correction
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2020-11-18 13:19:16 +01:00 |
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a40301bc21
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Clean up the interface, remove sstream and update to use the fmt::format, update the headers, remove the unnecessary echo function
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2020-11-17 11:15:54 -06:00 |
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86d3761ec5
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Remove the unnecessary echo function
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2020-11-17 11:14:56 -06:00 |
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90b06781db
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Remove the unnecessary if condition and update the echo
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2020-11-17 09:33:46 -06:00 |
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56bf60dd9e
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Clean up and update to use fmt::format when possible
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2020-11-17 08:36:42 -06:00 |
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fc140af115
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Add the missing header file, and remove unnecessary fclose
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2020-11-17 08:27:18 -06:00 |
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4e2a1efdf9
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Fix the white space and indentation
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2020-11-17 08:19:35 -06:00 |
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6ff269b1eb
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Kokkos ReaxFF tweaks
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2020-11-16 15:49:37 -07:00 |
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64910d636c
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Merge pull request #2464 from iafoss/patch-1
bug fix in pair_mesont_tpm.cpp
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2020-11-16 16:48:18 -05:00 |
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35035189e6
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Replace a few more 2s with VIRIAL_FDOTR
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2020-11-16 16:36:06 -05:00 |
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f6a1352be3
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Update remaining lines
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2020-11-16 16:23:30 -05:00 |
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251dcdf8a2
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Make use of ENERGY_ and VIRIAL_ constants
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2020-11-16 15:33:15 -05:00 |
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145d688fa4
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clairfy docs
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2020-11-16 15:09:17 -05:00 |
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746655ed2e
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Undo more changes to make values match new constants
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2020-11-16 11:52:42 -05:00 |
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