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8e138161af
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add more thorough checks on Fortran and MPI support for Fortran.
also works around issue with GNU Fortran 12 and later
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2023-01-13 11:02:24 -05:00 |
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a1f5d8420a
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compile test for coupling to the LAMMPS library via fortran, check if it runs
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2023-01-13 06:26:06 -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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0d815a09a7
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add unit test for custom zbl() function
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2023-01-09 07:20:44 -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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79820945f6
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correct computation of number of packages for unit test
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2023-01-07 15:55:04 -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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93689f40dd
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fix compiler flags issue on Ubuntu18.04
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2022-12-30 00:39:23 -05:00 |
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064e1abd5b
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Small tweaks to make Lepton test compile/link with MSVC
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2022-12-29 22:22:45 -05:00 |
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6c318b5e8e
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fix typo
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2022-12-29 21:17:36 -05:00 |
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ec244dbad3
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get lepton compiler flags without having to link its library twice
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2022-12-29 20:09:42 -05:00 |
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cae18d01a3
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add unit tests for Lepton lib and LeptonUtils functions
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2022-12-29 19:10:46 -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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3bb6e1ab19
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Merge branch 'develop' into lepton-package
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2022-12-22 04:45:51 -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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b79f08b8d5
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fix logic bug
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2022-12-20 07:10:28 -05:00 |
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9e45fba4c4
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skip test where it causes an internal compiler error
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2022-12-20 06:34:00 -05:00 |
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c160eb7f11
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clear memory before use
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2022-12-19 20:52:15 -05:00 |
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a44f5c8594
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fix uninitialized memory access in fortran unit test. must have consumer to access compute
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2022-12-19 20:29:52 -05:00 |
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457746dadc
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Merge branch 'develop' into collected-small-changes
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2022-12-19 19:45:04 -05:00 |
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5deb6df2ad
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Merge pull request #3547 from hammondkd/fortran-fix-external
Completing the Fortran interface
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2022-12-19 18:44:45 -05:00 |
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3e9bb99daa
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Merge branch 'develop' into collected-small-changes to resolve merge conflicts
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2022-12-19 12:42:09 -05:00 |
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72b0a2dfdf
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Merge pull request #3405 from lammps/distributed-grids
Support for distributed grids
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2022-12-19 12:06:25 -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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9137edae10
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fix incorrect detection of leading '-' on floating point numbers
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2022-12-17 22:31:02 -05:00 |
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5a18cea6c9
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tighter checking of what is a valid integer/floating point number
also use the check consistently when converting numbers
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2022-12-17 22:06:50 -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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