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75c20aa5a5
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Merge branch 'develop' into test-fix-numdiff
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2024-01-26 23:21:44 -05:00 |
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90a79d9a4b
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change unit test to include expressions with constant force or potential
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2024-01-18 11:06:52 -05:00 |
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73194764e9
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add optional keywords "auto_offset" and "no_offset" to bond/angle style lepton
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2024-01-18 11:05:52 -05:00 |
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9587e92a3c
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increase numdiff fudge factor so that individual epsilons need to be changed less
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2024-01-13 10:33:13 -05:00 |
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f93032b903
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skip failing numdiff tests for now
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2024-01-13 04:26:08 -05:00 |
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0d64aa375d
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tweak epsilon to pass numdiff tests
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2024-01-13 04:05:34 -05:00 |
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c340accb0a
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skip numdiff tests for linear tables (for now?)
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2024-01-12 19:00:07 -05:00 |
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e51a44862c
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add fix numdiff test to check consistency between energy and force for bonded interactions
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2024-01-12 18:59:43 -05:00 |
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a6b0c349d8
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update unit test data for corrected angle style cosine/periodic
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2024-01-12 18:45:10 -05:00 |
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2b04d23504
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update unit test data for corrected angle style cosine/periodic
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2024-01-12 18:43:19 -05:00 |
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7a7492b757
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cosmetic
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2024-01-12 18:42:16 -05:00 |
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94b62fa98b
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tweak epsilon
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2023-12-17 21:22:33 -05:00 |
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7ed8779d28
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tweak another epsilon for new GPU pair style
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2023-12-11 23:18:08 -05:00 |
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1651a7741a
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relax epsilon for coul/slater long test a little for GPU forces
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2023-12-11 18:51:09 -05:00 |
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ddd5cc1a73
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avoid segfault on command errors in force style unit tests and print error mesage instead
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2023-11-16 17:53:12 -05:00 |
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46768d0ff3
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Correctly build argv with nullptr at the end
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2023-11-08 09:18:58 -07:00 |
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2305c4cb30
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Merge branch 'develop' into cmake-3.16
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2023-08-03 17:39:15 -04:00 |
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21d4be321a
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must lower test epsilon with single precision FFTs and pppm used
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2023-07-21 12:12:53 -04:00 |
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b50fc0be78
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remove obsolete CONFIGURE_DEPENDS backward compatibility hack
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2023-06-30 23:19:53 -04:00 |
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71b48253e8
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remove special case CMake code for versions before 3.16
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2023-06-30 23:15:37 -04:00 |
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378ef4b23e
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require CMake version 3.16
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2023-06-30 22:59:41 -04:00 |
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cf51c94be0
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update unit test for presence of Pair::extract() function in pair style kim
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2023-05-15 02:02:36 -04:00 |
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f7d6592aa6
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avoid crash in Pair::single() test on certain inpus
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2023-04-08 04:00:10 -04:00 |
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70f1d17495
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implement lj/expand/sphere
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2023-04-07 18:33:06 -04:00 |
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6b2896db75
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update
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2023-04-07 18:19:18 -04:00 |
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e82fd31bd4
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rename lj/sphere to lj/cut/sphere and add (yet non-functional) lj/expand/sphere
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2023-04-06 08:18:56 -04:00 |
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3d652af44d
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add unit tests for lj/sphere and lepton/sphere
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2023-03-30 14:44:14 -04:00 |
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aca8bc4ea9
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Merge branch 'develop' into pair_style_tutorial
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2023-03-17 05:42:08 -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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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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2f0aff7b78
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Merge remote-tracking branch 'github/develop' into pair_style_tutorial
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2023-03-02 10:34:31 -05:00 |
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11172c1949
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make biga0 and r0 accessible via Pair::extract() and add pair style to table in fix adapt
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2023-02-28 21:50:44 -05:00 |
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c8f3f4b173
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add born/gauss pair style (for modeling liquid mercury)
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2023-02-27 01:58:36 -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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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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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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