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5ce536f2e9
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Update constant names
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2020-11-16 11:03:18 -05:00 |
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1ba9dd7435
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Apply CENTROID_* constants
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2020-11-16 11:01:31 -05:00 |
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c0f3697d9e
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Undo value changes for CENTROID constants
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2020-11-16 10:51:56 -05:00 |
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f3bc76d6a4
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Add CENTROID enum and rename some constants
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2020-11-16 10:35:42 -05:00 |
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dd23db9369
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standardize flags for energy/virial computations in forces
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2020-11-16 08:13:33 -07:00 |
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348afb6867
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correct cutsq check in proper place
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2020-11-14 17:27:49 -05:00 |
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d287e11610
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clarify docs
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2020-11-14 16:04:39 -05:00 |
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8b9f2e0539
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molecule: add atom ID completeness check
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2020-11-14 15:51:26 -05:00 |
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8e3a556461
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Merge pull request #109 from lammps/master
rebase
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2020-11-14 13:52:16 -05:00 |
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af179f9901
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yaml file for angle gaussian
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2020-11-14 17:20:13 +01:00 |
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80d9b22105
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yaml file for bond gaussian
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2020-11-14 16:52:26 +01:00 |
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aaae3da12a
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Update comment
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2020-11-13 17:52:37 -05:00 |
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4b136d9eeb
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Merge pull request #2482 from stanmoore1/kk_fft_bugfix
Fix memory bug in Kokkos KISS FFT
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2020-11-13 17:45:59 -05:00 |
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4a8c458634
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Update comment
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2020-11-13 17:21:41 -05:00 |
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7500d902da
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Shorten constant names and move to force.h
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2020-11-13 17:15:40 -05:00 |
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bfd71f330b
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Simplify other AtomStyles tests
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2020-11-13 17:03:52 -05:00 |
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5d79ba12d7
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Use macro for better message during failure
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2020-11-13 15:14:40 -05:00 |
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a48f463faf
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Fix memory bug in Kokkos KISS FFT
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2020-11-13 13:12:50 -07:00 |
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504e675023
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Splitting up long test methods
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2020-11-13 13:21:49 -05:00 |
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76e3639db2
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Set molindex_flag and molatom_flag
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2020-11-13 13:11:50 -05:00 |
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e6c844d719
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Simplify template and template_charge test cases
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2020-11-13 13:11:16 -05:00 |
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00557e00a4
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Add AtomState struct and ASSERT helpers
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2020-11-13 12:35:25 -05:00 |
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c013e6db10
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revert cutoff check
add temporary fix for hybrid pair_style
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2020-11-13 00:50:01 -05:00 |
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a2d7def363
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Merge pull request #2410 from julient31/exchange-biquadratic
Adding a new pair style in SPIN package
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2020-11-12 15:58:16 -05:00 |
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d5169a9dc2
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Add Python unit tests for extract_box and reset_box
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2020-11-12 12:29:13 -05:00 |
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47a5d47582
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Merge branch 'exchange-biquadratic' of https://github.com/julient31/lammps into exchange-biquadratic
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2020-11-12 09:45:03 -07:00 |
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497f0dd593
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Removing binder and m2,m4 declarations from compute/spin
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2020-11-12 09:43:38 -07:00 |
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aadc668771
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Fix pair_spin_exchange doc page title
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2020-11-12 11:04:11 -05:00 |
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c407d547cd
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Whitespace
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2020-11-12 10:54:20 -05:00 |
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e7ccbd0ce6
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Replace NULL with nullptr
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2020-11-12 10:44:04 -05:00 |
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3991f704e1
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Fix whitespace errors
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2020-11-12 10:42:09 -05:00 |
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724a9978c8
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Merge branch 'master' into exchange-biquadratic
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2020-11-12 10:39:10 -05:00 |
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b3181a1fa3
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Merge pull request #2476 from akohlmey/download-libyaml
Add CMake code to download and compile a suitable version of libyaml in case it is not found locally
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2020-11-12 10:25:39 -05:00 |
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edb09b8bdd
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Merge pull request #2474 from GenieTim/master
Fix typos in documentation
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2020-11-12 10:25:22 -05:00 |
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39bc47a4da
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Fix inconsistent formatting in Error & Warning doc
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2020-11-12 13:35:04 +01:00 |
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f24320d26a
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Introduce enums for energy and virial flags
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2020-11-11 22:09:03 -05:00 |
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20159fff23
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reformulate section about resetting image flags and add reference to change_box command
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2020-11-11 17:01:56 -05:00 |
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a96cb43957
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Merge branch 'master' into reset-invalid-image-flags
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2020-11-11 16:15:11 -05:00 |
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64cc0adb9e
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bond/react: add new reference
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2020-11-11 13:27:34 -05:00 |
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d09eb491f8
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molecule: add iatom < 0 check
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2020-11-11 13:00:10 -05:00 |
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c0a101192e
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Merge pull request #2471 from akohlmey/collected-small-changes
Collected small fixes and updates
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2020-11-11 11:20:32 -05:00 |
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2f21ef6322
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Merge pull request #2466 from rbberger/bugfixes
Collection of bugfixes
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2020-11-11 11:19:52 -05:00 |
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5157b8216a
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Merge branch 'kim' into kim_improvement
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2020-11-11 05:42:12 -06:00 |
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355ddce286
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Update the vflag_atom based on the intended use in LAMMPS
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2020-11-11 05:36:48 -06:00 |
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420b0c4a22
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Update the error message
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2020-11-10 19:14:33 -06:00 |
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47be98ca77
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Adding the missing header file
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2020-11-10 19:13:53 -06:00 |
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c76eb66286
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Update the EXPECTT_TRUE to ASSERT_TRUE
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2020-11-10 17:06:42 -06:00 |
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552dc7fba9
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whitespace
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2020-11-10 18:05:06 -05:00 |
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2aa26a1b8f
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Update the kim_query assertions
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2020-11-10 17:04:58 -06:00 |
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2c6ccf0d0f
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update docs for download and compilation of yaml sources
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2020-11-10 18:04:00 -05:00 |
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