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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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df40ffddf3
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add some more tests for pair styles
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2020-07-04 17:24:28 -04:00 |
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ffe8e1c0e9
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add tests for kspace styles using the pair style tester tool
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2020-07-04 17:22:27 -04:00 |
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fcec94579c
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skip tests for single and extract when testing kspace styles (and pair styles are disabled)
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2020-07-04 17:21:51 -04:00 |
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75977367a1
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fix memory leak
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2020-07-04 17:21:19 -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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9f733fb305
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Removed unused variables
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2020-07-04 00:23:34 -05:00 |
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6de020805f
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Fixed a bug with tersoff/gpu with building the short neighbor list
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2020-07-03 23:55:26 -05:00 |
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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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14321d1fa0
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add option to compute chunk/atom to access the number of chunks as a global scalar
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2020-07-03 22:19:44 -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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feec9673d8
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Fixed html and spelling warnings
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2020-07-03 14:03:00 -06:00 |
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9d0aee7426
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Added doc page for compute mliap and updated examples
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2020-07-03 13:43:51 -06:00 |
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def0cf8a7b
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Corrected typo
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2020-07-03 17:54:31 +01:00 |
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59aa8a5e12
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Modified files according to PR
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2020-07-03 17:48:49 +01:00 |
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fadfb1b482
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Allow changing CMAKE_CXX_EXTENSIONS option to resolve #2079
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2020-07-03 12:41:49 -04:00 |
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543371374a
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typo fix
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2020-07-03 11:42:31 -04:00 |
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ab785e8a89
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Add Coulomb sections in TIP4P page
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2020-07-03 11:37:11 -04:00 |
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52b92e743e
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Add missing reference
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2020-07-03 11:33:51 -04:00 |
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1815ab610e
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remove hard dependency and configure spelling extension only if it can load enchant properly
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2020-07-03 11:26:43 -04:00 |
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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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f9dc2b7ca8
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Added fix_bond_create_angle files
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2020-07-03 13:42:16 +01:00 |
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089c4ed5d9
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Added fix/bond/create/angle class and docu
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2020-07-03 09:21:00 +01:00 |
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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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2c64809cd8
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enlarge buffer for guessed file name
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2020-07-02 23:35:25 -04:00 |
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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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0b298c7193
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add tests for supported and unsupported unit conversion when opening potentials
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2020-07-02 23:07:01 -04:00 |
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d331e75a14
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tweak test name
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2020-07-02 22:39:08 -04:00 |
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28bbb6afbc
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Doc page for compute mliap
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2020-07-02 17:09:10 -06:00 |
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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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cae9788d42
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Changed the compute examples to expose effect of different list orderings
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2020-07-02 14:43:48 -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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bf8043fdb8
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Correctly reproduced examples/in.snap.compute, not yet for quadratic case
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2020-07-02 14:34:11 -06:00 |
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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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3a014a5430
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add unit tests for some file operations
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2020-07-02 14:50:56 -04:00 |
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4660c043d8
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fix typo
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2020-07-02 13:31:02 -04:00 |
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a524eaf424
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add a few more tests
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2020-07-02 10:27:35 -04:00 |
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8929ba42cd
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enable exceptions by default when testing is enabled, so we can test for failures
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2020-07-02 09:50:15 -04:00 |
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