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18171af1ea
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add a unit test for MS-MEAM
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2023-01-26 15:28:34 -05:00 |
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8d42212f38
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remove bogus tags
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2023-01-12 05:33:51 -05:00 |
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b3396f109b
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Merge pull request #3589 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2023-01-09 19:07:03 -05:00 |
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f3b14bc39c
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Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2023-01-09 16:25:24 -05:00 |
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52b84c9776
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use_qscaled must be initialized in the constructor
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2023-01-08 14:07:46 -05:00 |
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6c914a7e37
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add support for a custom zbl() function to lepton pair styles
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2023-01-08 01:26:41 -05:00 |
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3036f8d4c6
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Conditionally support the CONFIGURE_DEPENDS flag for globbing of CMake 3.12 and later.
# Conflicts:
# cmake/Modules/Packages/COLVARS.cmake
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2023-01-06 22:18:50 -05:00 |
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6a8df032b6
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Merge pull request #3582 from athomps/sllod_variants
Implement sllod variants
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2023-01-06 21:55:10 -05:00 |
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fbbe66c8bd
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Merge branch 'develop' into lepton-package
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2023-01-06 17:53:23 -05:00 |
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f6d8df5706
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add unit tests for lepton/coul
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2023-01-06 13:07:55 -05:00 |
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3f496905d6
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Merge branch 'develop' into lepton-package
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2023-01-06 00:44:28 -05:00 |
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84b8f3caa0
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remove bogus "extract" data from angle style amoeba test
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2023-01-05 23:43:19 -05:00 |
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66fff95455
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add unit tests for fix deform and fix nvt with options
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2023-01-05 23:01:52 -05:00 |
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2ee523bcfd
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update unit tests for bugfix in dihedral style table
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2023-01-05 23:01:45 -05:00 |
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a3d8cca25b
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add unit test for the extract method of angle styles
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2023-01-05 23:01:09 -05:00 |
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6a20e35edf
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update unit test inputs
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2023-01-03 17:23:40 -05:00 |
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b25eeb3b26
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add unit tests for fix nvt/sllod
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2023-01-01 12:56:44 -05:00 |
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307829ad10
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add unit test for dihedral style lepton
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2022-12-27 14:40:43 -05:00 |
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9355b79b47
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update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
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2022-12-25 19:23:22 -05:00 |
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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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f79d49ae64
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Merge branch 'develop' into dpd-exclusions
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2022-12-22 16:33:36 -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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fa8e3256eb
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add unit tests for dpd/ext pair styles
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2022-12-18 16:40:56 -05:00 |
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aa31f85535
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partial implementation for a fix to correctly apply exclusions with dpd pair styles
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2022-12-18 11:38:07 -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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