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c25999d208
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Update compute_stress_mop_profile.cpp
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2023-06-04 16:08:33 +03:00 |
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3782eeee2b
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remove whitespace from compute_stress_mop.rst
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2023-06-04 13:47:54 +03:00 |
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51851c2f4d
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remove whitespace from compute_stress_mop_profile.cpp
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2023-06-04 13:45:52 +03:00 |
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d8fad4db15
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remove white space from compute_stress_mop.cpp
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2023-06-04 13:45:00 +03:00 |
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a0057d674f
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Update compute_stress_mop_profile.cpp
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2023-06-04 13:40:31 +03:00 |
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3282470cf5
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update the citation information
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2023-06-04 10:19:13 +08:00 |
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bf8a4402ce
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update log files in the examples
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2023-06-04 10:17:21 +08:00 |
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196641927f
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correct a typo in the doc file
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2023-06-03 23:07:55 +08:00 |
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b5ab173763
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update the doc file
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2023-06-03 23:03:12 +08:00 |
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63f3d183fe
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rename log files of examples
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2023-06-03 23:02:45 +08:00 |
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f507e30d36
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update input files of examples
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2023-06-03 22:52:45 +08:00 |
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a40b87b05c
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rename potential files
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2023-06-03 22:46:33 +08:00 |
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738a955c40
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fix checkstyle issues
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2023-06-03 22:37:57 +08:00 |
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d85342cd6d
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Update test_compute_global.cpp
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2023-06-03 16:04:40 +03:00 |
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a25100120b
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update the doc file
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2023-06-03 20:36:12 +08:00 |
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8c6e2ca000
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rename the opt pair style
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2023-06-03 20:34:42 +08:00 |
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2e7ca5f65c
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rename the pair style
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2023-06-03 18:14:45 +08:00 |
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250eac93dc
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fix bug in the reaxff HNS benchmark
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2023-06-03 07:34:39 +02:00 |
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a42bfb0e26
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Make cutoff factor 1 instead of 0 to prevent zero valued descriptors
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2023-06-02 17:26:40 -06:00 |
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241f3b751e
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Unifying syntax for BPM bond options
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2023-06-02 15:45:53 -06:00 |
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40cd3bbdc4
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add cache line size padding to avoid false sharing with OPENMP package
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2023-06-02 17:13:39 -04:00 |
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390888179f
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Update compute_stress_mop_profile.cpp
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2023-06-02 20:24:32 +03:00 |
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9dc1f45e1e
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Create/destroy local_contribution
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2023-06-02 20:08:59 +03:00 |
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28e3a741a8
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declare local_contribution as pointer in compute_stress_mop_profile.h
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2023-06-02 20:02:52 +03:00 |
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c30762ca8b
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Update documentation for compute stress/mop/profile
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2023-06-02 19:44:37 +03:00 |
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e7ae02dd2a
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Code for bond contribution to stress/mop/profile
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2023-06-02 19:33:15 +03:00 |
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70507462e9
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Include method for bond contribution & variables to compute_stress_mop_profile.h
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2023-06-02 19:22:28 +03:00 |
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8ef4e933b2
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Fix bug when Kokkos border comm is on host
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2023-06-02 10:17:38 -06:00 |
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08ffd268bf
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remove unused symbolic constant
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2023-06-02 09:43:58 +03:00 |
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77340921ff
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Merge pull request #3800 from jrgissing/fix/deposit-per_atom_property_bug
fix deposit: per atom property bug
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2023-06-01 14:19:53 -04:00 |
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869780828b
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Merge pull request #3802 from stanmoore1/acks2_warnings
Fix (harmless) compiler warnings in Kokkos ACKS2
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2023-06-01 12:57:55 -04:00 |
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bda933e0db
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Merge pull request #3793 from srtee/reaxff-varstyle-efield
Enable `fix qeq/reaxff` with variable `fix efield`
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2023-06-01 10:01:56 -04:00 |
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a4f4f965e3
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fix a bug in the codes
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2023-06-01 21:45:52 +08:00 |
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887534fd02
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fix checkstyle
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2023-06-01 21:12:11 +08:00 |
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1189661edc
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revise the code files of standard version based on latest version of LAMMPS
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2023-06-01 21:00:16 +08:00 |
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c310616bb7
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Update compute_stress_mop.rst to reflect the added keywords
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2023-06-01 15:34:41 +03:00 |
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c1cec45652
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add keywords to specify contributions to stress/mop
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2023-06-01 15:26:43 +03:00 |
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f3bf20be8b
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The first three p_flags for iso should be 1.
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2023-06-01 08:26:02 -04:00 |
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6bc27db58c
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do not delete c_pe and c_press in destructor
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2023-06-01 06:17:11 -04:00 |
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b01db47b2d
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consistency in issuing errors between mop and mop/profile
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2023-06-01 10:33:50 +03:00 |
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ea6ece510e
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turning warning into errors for unsupported styles
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2023-06-01 10:22:01 +03:00 |
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a0461d29dd
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Update atom.cpp
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2023-05-31 17:04:49 -04:00 |
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5f8b0f56a5
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Merge pull request #3790 from jrgissing/is_typelabel-function
add is_typelabel() variable function
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2023-05-31 15:15:08 -04:00 |
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cae2414126
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Fix compiler warnings in Kokkos ACKS2
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2023-05-31 13:09:07 -06:00 |
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6138b2b1f7
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fix grammar
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2023-05-31 13:31:45 -04:00 |
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90000ca166
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update docs
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2023-05-31 13:29:48 -04:00 |
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cb02563d3d
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the potential keyword is not (yet) supported by fix efield/tip4p
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2023-05-31 13:29:41 -04:00 |
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c0602b6500
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make using energy and potential keyword at the same time an error
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2023-05-31 13:20:35 -04:00 |
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4073241413
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correct docs about label2type() function
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2023-05-31 09:57:19 -04:00 |
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69c5493631
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silence compiler warning
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2023-05-31 09:09:35 -04:00 |
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