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2ce10cc435
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Add unit test for get_thermo
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2020-11-23 13:35:17 -05:00 |
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3ddc1e680c
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Add unit test for extract_variable (atomstyle)
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2020-11-23 13:14:15 -05:00 |
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5ff0c3d4f0
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Add unit test for extract_variable (equalstyle)
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2020-11-23 13:07:00 -05:00 |
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875057538f
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Fix docstring of extract_variable
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2020-11-23 12:45:37 -05:00 |
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49a1683dda
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Merge branch 'master' into python_interface_coverage
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2020-11-23 11:47:23 -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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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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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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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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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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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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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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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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5ce536f2e9
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Update constant names
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2020-11-16 11:03:18 -05:00 |
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1ba9dd7435
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Apply CENTROID_* constants
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2020-11-16 11:01:31 -05:00 |
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c0f3697d9e
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Undo value changes for CENTROID constants
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2020-11-16 10:51:56 -05:00 |
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f3bc76d6a4
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Add CENTROID enum and rename some constants
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2020-11-16 10:35:42 -05:00 |
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dd23db9369
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standardize flags for energy/virial computations in forces
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2020-11-16 08:13:33 -07:00 |
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d287e11610
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clarify docs
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2020-11-14 16:04:39 -05:00 |
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8b9f2e0539
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molecule: add atom ID completeness check
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2020-11-14 15:51:26 -05:00 |
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8e3a556461
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Merge pull request #109 from lammps/master
rebase
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2020-11-14 13:52:16 -05:00 |
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aaae3da12a
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Update comment
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2020-11-13 17:52:37 -05:00 |
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4b136d9eeb
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Merge pull request #2482 from stanmoore1/kk_fft_bugfix
Fix memory bug in Kokkos KISS FFT
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2020-11-13 17:45:59 -05:00 |
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4a8c458634
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Update comment
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2020-11-13 17:21:41 -05:00 |
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7500d902da
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Shorten constant names and move to force.h
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2020-11-13 17:15:40 -05:00 |
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bfd71f330b
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Simplify other AtomStyles tests
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2020-11-13 17:03:52 -05:00 |
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5d79ba12d7
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Use macro for better message during failure
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2020-11-13 15:14:40 -05:00 |
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