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05f28661f2
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temporarily skip some tests for REAXFF until working on PR #2708
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2021-07-12 05:43:04 -04:00 |
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bc4f2b65ae
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the INTEL package does not support pair_modify nofdotr
- no need to test for it
- add a check and report an error if the nofdotr setting is used
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2021-07-12 05:19:41 -04:00 |
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bc08d9a973
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temporarily skip testing pair_modify nofdotr for reax/c until we merge PR #2708
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2021-07-11 20:14:10 -04:00 |
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6134164ad3
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pair style rann does not support per-atom stress or pair_modify nofdotr
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2021-07-11 20:03:52 -04:00 |
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d774cd5ddc
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fix sign errors and pair_modify nofdotr behavior for pair style bop
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2021-07-11 19:27:49 -04:00 |
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7e3e786530
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fix up pair style polymorphic for pair_modify nofdotr
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2021-07-11 19:19:41 -04:00 |
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b47a212b17
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initialize "me" before using it.
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2021-07-11 13:55:00 -04:00 |
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50da38722a
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make airebo compatible with pair_modify nofdotr
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2021-07-11 08:47:30 -04:00 |
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bfc9df1302
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exclude tersoff/intel. fix newton off instantiation.
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2021-07-11 00:53:26 -04:00 |
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0e55c2c4f2
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Merge branch 'master' into nofdotr-tests-and-updates
# Conflicts:
# unittest/cplusplus/test_lammps_class.cpp
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2021-07-10 22:36:43 -04:00 |
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b2a396da3c
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Merge pull request #2828 from tomswinburne/snap-scale
Adding scale parameter to pair/snap for fix/adapt
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2021-07-07 16:10:11 -04:00 |
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9b31ed511b
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Merge branch 'fm' into ssc
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2021-07-06 17:31:58 +02:00 |
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40e83088b0
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update SNAP unit tests for added extract keyword
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2021-07-06 11:11:35 -04:00 |
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455b7b9392
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remove single precision floating point math and reformat
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2021-07-04 18:24:46 -04:00 |
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34fa0da60e
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Merge branch 'master' into package-reorganization-step1
# Conflicts:
# doc/src/Packages_details.rst
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2021-07-02 13:24:49 -04:00 |
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b1d16508fe
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small tweak to recover first initialization settings for consistent output
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2021-06-30 17:40:42 -04:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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2d4bb8f38c
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rename USER-MESODPD and USER-SDPD to DPD-MESO and DPD-SMOOTH
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2021-06-29 19:45:38 -04:00 |
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8e185a1a12
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rename USER-DPD to DPD-REACT
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2021-06-29 19:41:23 -04:00 |
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1dc25b0e10
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rename USER-OMP to OPENMP
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2021-06-29 17:48:22 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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dc3efd17d2
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rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias)
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2021-06-29 16:59:05 -04:00 |
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95f713bd38
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skip testing the fortran module if CMake cannot identify the fortran compiler
this avoids compilation failure with the new llvm based flang (aka f18)
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2021-06-21 17:25:29 -04:00 |
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ddc596170e
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Merge pull request #2803 from akohlmey/collected-small-changes
Collected small changes
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2021-06-21 12:59:16 -04:00 |
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2624e3fd8f
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add unit test for pair style rann
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2021-06-20 22:14:06 -04:00 |
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a4c8650d2a
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plug memory leaks in USER-PACE
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2021-06-20 21:29:49 -04:00 |
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2ca0a4df98
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add unit test for MLIAP SO3 descriptor
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2021-06-13 17:45:00 -04:00 |
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8b0a063059
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must not test for bonded interactions without MOLECULE package
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2021-06-06 18:37:14 -04:00 |
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fde2295685
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add comments to suppress useless warnings from LGTM
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2021-05-31 12:01:50 -04:00 |
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58625d800e
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also make CMake scripts in unittest tree consistent
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2021-05-25 15:10:18 -04:00 |
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2e6a0112d3
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update URLs in some more files
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2021-05-24 16:19:37 -04:00 |
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ba854ec7c3
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changes required to cross-compile unit tests for windows
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2021-05-23 01:46:14 -04:00 |
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9483db9581
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Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
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2021-05-14 17:21:18 -04:00 |
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0f7a41590d
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fix bug in lammps_reset_box() no-box check and error out when atoms exist
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2021-05-13 12:46:43 -04:00 |
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8617770592
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Merge pull request #2511 from samueljmcameron/fix_bd_sphere
Add USER-BROWNIAN package
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2021-05-12 13:51:42 -04:00 |
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ee546e2fa3
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Merge pull request #2758 from akohlmey/collected-small-changes
Collected small changes and fixes for the next patch release
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2021-05-11 19:31:12 -04:00 |
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92c5951d6c
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Update to latest changes from upstream
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2021-05-11 17:49:03 -04:00 |
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8f917b509b
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add test for querying the operating system info
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2021-05-11 15:24:04 -04:00 |
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fbe9240cf3
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add python unit test for GPU capabilities
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2021-05-11 15:17:43 -04:00 |
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883d55f416
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skip running GPU test if there is no viable GPU device
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2021-05-11 13:42:25 -04:00 |
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38eb0fa29d
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Python: add context manager implementation
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2021-05-10 18:42:27 -04:00 |
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f375aab2c5
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Correct test name
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2021-05-10 18:42:27 -04:00 |
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3eef759bb1
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Merge pull request #2749 from akohlmey/varargs-message-warning
Make warning and info messages vararg compatible and implement "thermo_modify warn"
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2021-05-10 13:41:23 -04:00 |
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8fd0595f1b
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update error class unit test
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2021-05-05 18:18:05 -04:00 |
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ed45ef301f
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add unit test for error class
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2021-05-05 14:55:47 -04:00 |
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18b066c034
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seems we can use a tighter epsilon on the revised pair styles bop/polymorphic
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2021-05-05 12:11:27 -04:00 |
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2a903f85de
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update unit test reference data
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2021-05-05 12:02:32 -04:00 |
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09684b776f
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Merge pull request #2750 from akohlmey/update-bop
Updated pair style bop
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2021-05-04 20:59:26 -04:00 |
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9137c579ba
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update bop unit tests
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2021-05-04 00:07:49 -04:00 |
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199e750eb1
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small tweaks to pass unit tests on FreeBSD
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2021-05-03 16:33:04 -04:00 |
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