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001dcb6bb1
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Fix issue with Kokkos ReaxFF and pair hybrid
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2020-07-14 09:02:57 -06:00 |
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66274e7863
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Update pair_kim.cpp so settings() may come before box is defined
Addresses #2215
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2020-07-12 14:23:47 -05:00 |
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83291fdd67
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may not use pair_style kim before box is defined
NOTE: this will not happen when the kim_init and kim_interactions commands are used.
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2020-07-11 18:07:25 -04:00 |
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f969d9ab72
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add space for terminating NULL byte in MPIIO dump styles.
closes #2225
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2020-07-11 13:19:08 -04:00 |
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e42342ff51
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zero out additionally allocated struct Param storage
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2020-07-11 13:18:04 -04:00 |
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c6dc8b5414
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fix initialition issue
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2020-07-11 13:17:39 -04:00 |
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9fe0b1cb5e
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ewald_order needs to be saved in restart
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2020-07-11 13:17:24 -04:00 |
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4778887243
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fix memory leak in pair style sw/intel for good
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2020-07-11 13:17:10 -04:00 |
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510d5277c1
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fix typo
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2020-07-11 13:16:58 -04:00 |
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b49f0a6a09
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avoid memory leak in pair style sw/intel
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2020-07-11 13:16:36 -04:00 |
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d4da99562f
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use fmtlib for writing data file coefficients. use mixed coefficients for PairIJCoeffs
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2020-07-11 13:16:01 -04:00 |
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26e21852ff
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several fixes to address issues detected by valgrind
- make sure g_ewald_6 is not accessed uninitialized
- fix memory leak
- do not override g_ewald_6 if it is explicitly set
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2020-07-11 13:15:37 -04:00 |
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207232c1a3
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avoid illegal free()
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2020-07-11 13:12:50 -04:00 |
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ed452c3624
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synchronize exception based and non-exception based code paths
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2020-07-11 13:12:34 -04:00 |
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d0c544224f
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avoid exception when having a command fail due to an empty string
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2020-07-11 13:06:31 -04:00 |
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9e96b71703
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Merge pull request #2214 from akohlmey/kspace-tests
Add unit tests for some kspace styles and more pair styles
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2020-07-06 12:48:09 -04:00 |
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2977a8aa15
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Merge pull request #2211 from athomps/compute-mliap
Add compute style mliap to MLIAP package
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2020-07-06 12:47:41 -04:00 |
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d1b5b0a168
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Merge pull request #2210 from ohenrich/user-cgdna
Update of example input and log files
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2020-07-06 12:47:09 -04:00 |
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f1abfe2411
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avoid segfault when calling the log command without arguments
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2020-07-06 10:25:37 -04:00 |
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83d58ba57d
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we may not use "suffix on" before a suffix is defined. switching back to a non-hybrid suffix must set suffix2 to NULL
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2020-07-06 00:10:43 -04:00 |
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fe12ea2734
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simplify compute creation
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2020-07-05 22:46:48 -04:00 |
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134a2e8dd6
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use fmtlib and utils::logmesg() in fix msst
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2020-07-05 22:37:59 -04:00 |
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759797733d
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Generalized the variable and function names
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2020-07-05 18:58:32 -06:00 |
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a0157f8063
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use fmtlib consistently when writing data files
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2020-07-05 17:16:58 -04:00 |
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443cc4445e
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have compute property/atom output shape parameters as diameters not radii consistent with the manual
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2020-07-05 16:44:44 -04:00 |
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8f6e454522
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single functions for CORESHELL styles are not implemented
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2020-07-04 23:40:28 -04:00 |
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3f068f7671
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partial reformat, fix bug in single function
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2020-07-04 22:55:38 -04:00 |
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11099bb3f7
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silence compiler warnings
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2020-07-04 19:23:06 -04:00 |
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37b2da637d
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fix KOKKOS bug for FFT_KISSFFT and FFT_SINGLE
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2020-07-04 17:39:07 -04:00 |
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34cfe07f97
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fix energy computation bug in pair style nm/cut/omp
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2020-07-04 17:20:47 -04:00 |
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37b2778d4b
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Remove debug output
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2020-07-04 13:34:35 -04:00 |
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cfaa3be898
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reduce screen output precision
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2020-07-04 08:26:00 -04:00 |
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6f8b8c2f71
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more application of fmtlib and utils::logmesg()
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2020-07-04 08:25:24 -04:00 |
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9de3077b19
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change misleading source code formatting
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2020-07-04 05:12:35 -04:00 |
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de815ed6ba
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must not pass NULL pointer now that we use const std::string references
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2020-07-04 04:48:16 -04:00 |
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fac3c70d02
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update style
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2020-07-04 04:47:38 -04:00 |
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c37b5e50b1
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flag error when trying to compute an average of an empty vector
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2020-07-03 22:35:53 -04:00 |
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53415592d2
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compute gyration/shape/chunk did not update the number of local array rows
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2020-07-03 22:20:28 -04:00 |
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c3f8644613
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Merge branch 'master' into compute-mliap
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2020-07-03 14:26:38 -06:00 |
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7fe2df423f
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Added a package README
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2020-07-03 14:22:43 -06:00 |
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8dae5d5fc7
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Added special_bonds command to input files
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2020-07-03 21:03:24 +01:00 |
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735f9ad592
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address logic error with check for KOKKOS version of hybrid styles
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2020-07-03 09:01:59 -04:00 |
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17e419e251
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Merge branch 'master' into user-cgdna
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2020-07-03 08:19:48 +01:00 |
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7e16a17f31
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use consistently the name of the (unaccelerated) pair style in the potential file reader error messages
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2020-07-02 23:23:25 -04:00 |
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07afe1c66d
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Added basic element map
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2020-07-02 16:14:15 -06:00 |
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40088f558c
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Revert "Added fix bond/create/angle code and docu"
This reverts commit 16eab647d4.
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2020-07-02 23:11:50 +01:00 |
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db43aadf09
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Got compute working for quadratic model
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2020-07-02 15:05:14 -06:00 |
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307f54611f
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use doubles to avoid multiple integer overflows in slope() function
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2020-07-02 16:43:00 -04:00 |
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f598ae7ebf
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update/add error message for using hybrid pair styles with KOKKOS
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2020-07-02 16:40:47 -04:00 |
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bc36511767
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Correctly reproduced examples/in.snap.compute, not yet for quadratic case
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2020-07-02 14:32:47 -06:00 |
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