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e95cbf618b
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Merge branch 'master' into charge_regulation2
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2021-04-12 09:55:15 -04:00 |
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7d95943b7e
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increased bin size in example input file to avoid dangerous builds
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2021-04-12 01:46:39 -05:00 |
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d81f03706c
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Added an example using real units.
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2021-04-12 01:30:36 -05:00 |
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9b78426eba
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Merge pull request #2703 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2021-04-09 22:20:35 -04:00 |
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96f59a58d3
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be a little more paranoid about avoiding memory leakage
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2021-04-09 21:53:18 -04:00 |
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7a2910f05f
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must have num == 2 for getenv style variables
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2021-04-09 21:44:34 -04:00 |
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552d13b9e4
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print message only on MPI rank 0
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2021-04-09 21:43:02 -04:00 |
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c16e4f241f
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replace "leaky" call to putenv() with setenv() on non-windows platforms
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2021-04-09 20:37:01 -04:00 |
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a69c5a5cae
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fix bugs in shell putenv and getenv style variables. add more unit tests.
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2021-04-09 20:19:04 -04:00 |
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08471cb88e
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update path to updated log file
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2021-04-09 10:29:36 -04:00 |
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b6b101f29a
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update melt example to use velocity with loop geom for consistent velocities
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2021-04-09 09:54:47 -04:00 |
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97977e3e68
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incorrect check for additional argument in pair_modify nofdotr
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2021-04-09 09:44:23 -04:00 |
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924a331342
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avoid uninitialized data usage reported by coverity scan
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2021-04-09 09:08:39 -04:00 |
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a441c7b379
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simplify hybrid coeff parsing. check for number is already done with conversion
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2021-04-08 17:44:13 -04:00 |
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2d19282961
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reorder include statements in RIGID package
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2021-04-08 13:45:37 -04:00 |
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492ddbbcfa
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simplify
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2021-04-08 09:32:24 -04:00 |
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74a3796418
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avoid ambiguous precedence through using parentheses. update unit test reference
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2021-04-08 09:29:18 -04:00 |
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ac5bd8a4f7
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correct the description of how the F dot r contributions are computed
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2021-04-08 08:44:18 -04:00 |
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1ca38db9df
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simplify and avoid temporary buffers when piping to/from gzip
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2021-04-07 23:26:21 -04:00 |
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a84ac392a3
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silence compiler warnings
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2021-04-07 23:25:22 -04:00 |
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c9742056d8
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Merge pull request #2701 from akohlmey/next_lammps_version
Step version strings for next patch release
patch_8Apr2021
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2021-04-07 19:39:52 -04:00 |
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6569c2e434
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Merge pull request #2694 from akohlmey/neighlist-interface-updates
Neighbor list library/python interface improvements
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2021-04-07 16:25:38 -04:00 |
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3c5424722e
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Merge pull request #2698 from jtclemm/gran_attractive
New option for granular pairstyles and updates to granular walls
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2021-04-07 16:02:57 -04:00 |
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5bc630f008
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step version strings for next patch release
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2021-04-07 15:07:06 -04:00 |
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5bdf032035
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Merge pull request #2308 from akohlmey/gpu-unittest
Add support for testing pair styles in the GPU package
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2021-04-07 15:03:03 -04:00 |
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ea8277ce87
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whitespace fixes
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2021-04-07 14:59:33 -04:00 |
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f072289ac1
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need to initialize limit_damping array to NULL
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2021-04-07 14:52:36 -04:00 |
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7b18bc1fec
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correctly handle r-RESPA for lj/class2 and lj/class2/gpu
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2021-04-07 14:26:27 -04:00 |
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9af086916b
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skip GPU tests for a couple more tabulated coulomb tests
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2021-04-07 14:11:25 -04:00 |
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835820ba00
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reorder includes
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2021-04-07 14:00:27 -04:00 |
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5d00fa7ec5
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update constants for lj/cubic/gpu from CPU version
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2021-04-07 14:00:14 -04:00 |
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6909bc234a
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Merge pull request #2700 from rbberger/python_calls_refactor
Python package refactor
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2021-04-07 13:35:53 -04:00 |
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da56b9de56
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Adding user-omp support
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2021-04-07 07:48:43 -06:00 |
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717faa6515
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correctly detect GPU package with CUDA api
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2021-04-06 19:12:28 -04:00 |
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932ea80b25
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update reference data for angle style cosine/periodic
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2021-04-06 18:39:37 -04:00 |
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0ae75aabcd
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Remove unused variables
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2021-04-06 17:10:16 -04:00 |
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b6776ca3de
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Remove GCC optimization pragma for GCC < 4.9 due to compiler segfault
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2021-04-06 16:48:18 -04:00 |
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5af294d49e
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Update test_potential_file_reader.cpp
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2021-04-06 16:47:06 -04:00 |
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4ba45ddd84
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Merge pull request #2697 from ndtrung81/fix-rigid-nh-small-deposit
Fixed a bug with rigid/{nvt,npt,nve,nph}/small when used with fix deposit
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2021-04-06 16:08:12 -04:00 |
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c44b8f18ee
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Adding explicit parentheses to logical operations
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2021-04-06 13:54:11 -06:00 |
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8e43d58fab
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Switching logical operators to match preferred style
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2021-04-06 13:48:56 -06:00 |
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6294a7c0dd
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Merge branch 'master' into gran_attractive
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2021-04-06 13:11:37 -06:00 |
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80a65150c2
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Patching uninitialized values, replacing lines in documentation
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2021-04-06 13:09:46 -06:00 |
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0aa9aa96f6
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Update pair_python
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2021-04-06 14:50:08 -04:00 |
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7e9fa25121
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Update fix_python_move.cpp
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2021-04-06 14:48:44 -04:00 |
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5ee24c5b89
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Update fix_python_invoke
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2021-04-06 14:47:20 -04:00 |
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da5bd578ad
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Simplify python_impl.cpp
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2021-04-06 14:46:35 -04:00 |
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e5a665c1d9
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Add utilities for Python code
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2021-04-06 14:45:07 -04:00 |
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190a689354
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Merge branch 'master' into gpu-unittest
# Conflicts:
# unittest/force-styles/test_pair_style.cpp
# unittest/force-styles/tests/angle-cosine_periodic.yaml
# unittest/force-styles/tests/mol-pair-born.yaml
# unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
# unittest/force-styles/tests/mol-pair-born_coul_long.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
# unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
# unittest/force-styles/tests/mol-pair-morse.yaml
# unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
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2021-04-06 14:45:06 -04:00 |
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00e4bdb2b7
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Merge pull request #2692 from arghdos/master
Porting to new default platform for AMD/HIP in ROCm 4.1
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2021-04-06 14:39:30 -04:00 |
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