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be01ec2e07
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document variable substitution
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2022-12-24 05:53:18 -05:00 |
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67f0c48781
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add angle styles lepton and lepton/omp
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2022-12-23 15:34:01 -05:00 |
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a5ecef708f
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correctly compute offsets. update unit test files.
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2022-12-22 09:59:55 -05:00 |
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5da8242690
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add bond style lepton
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2022-12-22 02:13:51 -05:00 |
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c64066eb21
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simplify processing of expressions
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2022-12-21 21:16:59 -05:00 |
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969ac57256
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make expression string compact and easier restartable by removing quotes and whitespace
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2022-12-21 21:16:23 -05:00 |
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2cf1793a93
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add unit test for pair style lepton
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2022-12-21 18:29:11 -05:00 |
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1cd7011b66
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fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
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2022-12-17 23:02:07 -05:00 |
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bf129ce61a
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add unit tests for dpd/ext pair styles
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2022-12-17 15:43:34 -05:00 |
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08129bfc00
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Merge branch 'develop' into collected-small-changes
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2022-12-05 12:40:28 -05:00 |
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31ca8fbbed
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Merge pull request #3449 from cesmix-mit/pod
ML potentials with proper orthogonal descriptors
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2022-12-05 12:29:13 -05:00 |
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be17106ecf
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Merge branch 'develop' into collected-small-changes
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2022-12-05 07:02:13 -05:00 |
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1cde202079
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test for coul/slater/long requires KSpace style ewald from KSPACE package
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2022-12-04 04:24:10 -05:00 |
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7ec27b4c09
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update logs and unit test
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2022-12-01 23:18:41 -05:00 |
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b9a70c3998
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update unit test
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2022-12-01 22:59:58 -05:00 |
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a346d7c6ca
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truncate coefficient output to 8 digits precision that are reproducible
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2022-12-01 01:12:26 -05:00 |
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9523163300
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update unittest
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2022-12-01 00:53:05 -05:00 |
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e5b1b29912
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Merge branch 'develop' into pod-updates
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2022-11-30 13:25:32 -05:00 |
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a3f1c25537
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Merge branch 'develop' into merge-develop
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2022-11-28 09:16:50 +01:00 |
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b2cbfee47e
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add unit test for ML-POD package pair style mlpod
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2022-11-28 01:10:46 -05:00 |
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86f7023a7a
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skip per-atom energy check for pair style mlpod
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2022-11-28 01:08:59 -05:00 |
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b2f680e4bc
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update unit tests for pair style bugfixes
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2022-11-23 12:26:11 -05:00 |
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a098b16030
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expand valid range of bond/angle style gaussian. update docs and tests.
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2022-11-21 22:28:44 -05:00 |
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64c9f7ffed
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Merge branch 'develop' into electrode
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2022-11-08 09:46:56 +01:00 |
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336ec056de
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use googletest aliased targets consistently
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2022-10-26 22:37:24 -04:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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3c4b0a0c04
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expand homepage checker tool to check a few more folders and apply updates
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2022-10-24 10:58:39 -04:00 |
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6d8539e74f
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tweak for portability
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2022-10-21 15:42:11 -04:00 |
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758412fd46
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Electrostatic potential removed from ecoul
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2022-10-07 05:12:19 +00:00 |
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7f90e43d0a
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must skip test for pair style list, if MISC package is not available
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2022-10-04 14:34:52 -04:00 |
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3ff203b705
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add unit test for pair style list comparing it to pair lj/cut + harmonic/morse bonds
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2022-10-04 07:03:13 -04:00 |
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7b7237bdaf
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try to suppress creating __pycache__ folders in the python source dirs
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2022-09-24 22:27:22 -04:00 |
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19a0747aeb
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add unit test for MLIAP unified
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2022-09-24 22:15:29 -04:00 |
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ab899861d5
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apply clang-format
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2022-09-10 03:21:28 -04:00 |
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342892e85c
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add missing dependency
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2022-09-10 02:19:34 -04:00 |
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7f93ca2d07
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one more tweak
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2022-09-09 00:52:52 -04:00 |
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46efe447fa
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tweak settings
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2022-09-08 23:55:56 -04:00 |
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1fe8354c20
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must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
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2022-09-08 21:46:13 -04:00 |
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2a6bd1aa6b
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update test reference data for change in coulomb energy computation
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2022-08-26 05:37:27 -04:00 |
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09165f5212
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add tabulated test for lj/cut/coul/long/dielectric
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2022-08-26 05:25:02 -04:00 |
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f1edac4c72
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must reduce cutoff to be < L/2 to get consistent newton on/off results
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2022-08-26 05:25:02 -04:00 |
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41e2f32924
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cosmetic
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2022-08-26 05:25:02 -04:00 |
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3e0fa3bec9
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add test for tabulated coulomb with dielectric
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2022-08-26 05:25:02 -04:00 |
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9b92f6bab7
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update reference data
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2022-08-26 05:25:02 -04:00 |
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d97c9948cb
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add force test inputs for DIELECTRIC package styles
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2022-08-26 05:25:02 -04:00 |
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9e0e0ce310
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add support for Bi to MEAM and sc lattices. taken from unfinished PR #3261
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2022-08-18 22:50:03 -04:00 |
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d9320c61bb
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adding test for fix wall/region
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2022-08-15 02:13:05 -04:00 |
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1c63159a80
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add test input for amoeba angle style
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2022-08-11 22:54:42 -04:00 |
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42594bbbb7
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Convert path to test inputs folder to native syntax on windows to make tests with file copying portable.
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2022-08-06 22:46:52 -04:00 |
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e6b47b0b4d
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make test input platform independent with is_os() variable function
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2022-08-06 21:44:49 -04:00 |
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