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1666f5f903
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Merge branch 'develop' into refactor-compute-chunk
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2023-03-23 18:34:00 -04:00 |
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e317b0eb7e
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update kim unit tests for recent changes, make variable for extended test an option
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2023-03-20 07:11:47 -04:00 |
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29e724b810
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add unit test for compute dipole/tip4p/chunk
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2023-03-18 11:14:32 -04:00 |
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5e6004961d
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Merge branch 'develop' into collected-small-changes
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2023-03-16 18:00:36 -04:00 |
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224b1369a1
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Merge pull request #3685 from akohlmey/more-tip4p-support
Add TIP4P versions for compute dipole, compute dipole/chunk and fix efield
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2023-03-16 17:59:58 -04:00 |
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180ed2553c
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Merge branch 'develop' into collected-small-changes
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2023-03-16 12:54:48 -04:00 |
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fa9062a87e
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make Force::special_lj and Force::special_coul accessible through the library interface
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2023-03-15 18:39:32 -04:00 |
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32c695a7d4
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tag all TIP4P related pair style tests as unstable
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2023-03-15 12:17:57 -04:00 |
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a8c1359c54
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make energy handling consistent for variable field
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2023-03-11 18:56:29 -05:00 |
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251fac2c60
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add unit tests for fix efield/tip4p
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2023-03-11 18:43:46 -05:00 |
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416df96c1b
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add extract support for TIP4P parameters to cutoff versions
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2023-03-11 18:12:09 -05:00 |
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4220944ace
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cosmetic
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2023-03-08 00:25:08 -05:00 |
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fc8a048662
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add unit test
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2023-03-07 21:22:57 -05:00 |
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6b9911dd74
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update unit test for correct fix wall/morse
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2023-02-23 15:28:21 -05:00 |
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34430c1047
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add unit tests for fix wall/lepton and fix wall/table
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2023-02-23 00:57:41 -05:00 |
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4d5d04aba3
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cosmetic
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2023-02-10 05:09:22 -05:00 |
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7fa298f2ef
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consistently support special_bonds settings in pair style gauss
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2023-02-10 04:47:19 -05:00 |
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f717debbd4
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use same main() function as with c-library interface.
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2023-02-02 21:16:20 -05:00 |
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8a0e9f6018
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add tests for gathering angles, dihedrals, impropers from fortran
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2023-02-02 20:58:47 -05:00 |
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5797ba5bcf
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convert Fortran version of lammps_gather_bonds() test to be similar to C version
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2023-02-02 19:10:51 -05:00 |
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5cf1bbff7c
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Merge branch 'develop'
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2023-02-02 15:07:05 -05:00 |
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7172d1bdd1
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correct syntax error
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2023-02-01 03:53:32 -05:00 |
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dade985558
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skip tests for lepton pair styles with INTEL package
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2023-01-31 23:17:50 -05:00 |
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4637072a26
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simplify
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2023-01-30 00:08:51 -05:00 |
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2a18c76361
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preparations for unit tests of the Fortran module
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2023-01-30 00:06:30 -05:00 |
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f653ad7990
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add unit tests for c-library interface
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2023-01-29 14:13:28 -05:00 |
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f0578bbf63
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Merge branch 'develop'
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2023-01-29 13:27:54 -05:00 |
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d31595a36c
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fixing unit tests in python-scatter-gather.py
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2023-01-27 15:27:13 +02:00 |
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755766220c
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Include tests for gather_angles, gather_dihedrals & gather_impropers in python-scatter-gather.py
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2023-01-27 10:28:28 +02:00 |
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10ab0ffe19
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Include tests for gather_angles, gather_dihedrals & gather_impropers in python-numpy.py
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2023-01-27 09:59:28 +02:00 |
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b48d483fd6
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Merge branch 'develop' into msmeam-adr
# Conflicts:
# src/MEAM/pair_meam.cpp
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2023-01-26 15:46:34 -05:00 |
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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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047e4eeebc
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Auxiliary test methods for angles, dihedrals and impropers in python-numpy
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2023-01-26 16:41:47 +02:00 |
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f7ee47f47f
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Auxiliary test methods for angles, dihedrals and impropers
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2023-01-26 16:33:57 +02:00 |
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650caa356f
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update atom style tester for removed Atom class members
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2023-01-21 05:28:14 -05:00 |
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cf8414d2e4
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cannot test PYTHON package if it is not installed
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2023-01-19 21:00:54 -05:00 |
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819ab9f2ff
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portability improvements for Solaris/OpenIndiana
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2023-01-19 17:36:02 -05:00 |
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8f2c3cfda9
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improve error messages for group command and more unit tests
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2023-01-18 16:06:02 -05:00 |
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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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