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c844de03ef
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Update the KIM error messages
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2020-07-19 08:08:30 -05:00 |
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5fec11a0db
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Update the KIM error messages
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2020-07-19 08:04:13 -05:00 |
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0246feb1c2
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Merge branch 'kim_fix' of github.com:yafshar/lammps into kim_fix
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2020-07-18 20:47:28 -05:00 |
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bba7e3554c
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simplify building aligned mutable parameter trable using fmtlib
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2020-07-18 21:42:33 -04:00 |
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c1a650d50d
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Update the error messages
Update the error messages and removing an extra Error word at the
start of each message.
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2020-07-18 20:00:11 -05:00 |
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610fea20dd
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clean up the code
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2020-07-18 19:14:00 -05:00 |
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5c191e1e6e
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fix the return call status
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2020-07-17 11:21:25 -05:00 |
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cdbcacffce
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when processing quoted strings, the quotes need to be removed
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2020-07-17 10:23:07 -04:00 |
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a0bfe932b5
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quote argument that needs to be kept intact
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2020-07-17 10:08:26 -04:00 |
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5fe83755b8
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start tester tool for KIM commands
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2020-07-17 02:23:48 -04:00 |
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2fb6a61f2a
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refactor code to make better use of std::string and simplify using changes to Variable class API
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2020-07-17 01:23:17 -04:00 |
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63bebf58fd
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add convenience function to allow variable->set() command with a single string argument
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2020-07-17 00:46:31 -04:00 |
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dd7bc1d34e
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use const char * instead of char * so we don't need a cast for string constants
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2020-07-17 00:45:58 -04:00 |
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4743bf4ea0
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silence compiler warning
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2020-07-17 00:27:03 -04:00 |
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b61276b59d
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Merge branch 'master' into kim_fix
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2020-07-17 00:10:02 -04:00 |
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74c9c15589
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simplify and get rid of strtok()
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2020-07-17 00:08:07 -04:00 |
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5df8be2ca4
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Replace macro with std::to_string
Following the C++ Core Guidelines, Macros must go.
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2020-07-16 20:21:12 -05:00 |
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1b0f35c241
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Replace macro with std::to_string
Following the C++ Core Guidelines, Macros must go.
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2020-07-16 20:19:51 -05:00 |
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168fe438a5
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Replace macro with std::to_string
Following the C++ Core Guidelines, Macros must go.
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2020-07-16 20:17:59 -05:00 |
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78ddce5de1
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Replace macro with std::to_string
Following the C++ Core Guidelines, Macros must go.
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2020-07-16 20:13:40 -05:00 |
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08dd79b1ce
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Clean up the code
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2020-07-16 20:09:17 -05:00 |
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dbbc60b4b8
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Clean up the code
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2020-07-16 20:04:55 -05:00 |
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dff117fe53
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Clean up the code
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2020-07-16 20:02:26 -05:00 |
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f163477d3a
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Clean up the code
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2020-07-16 20:00:09 -05:00 |
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54b47212a1
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Clean up the code & replace tabs with white spaces
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2020-07-16 19:56:22 -05:00 |
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81f8590df1
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Clean up the code
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2020-07-16 19:49:22 -05:00 |
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96615ea97e
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Clean up the code
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2020-07-16 19:47:31 -05:00 |
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91f97fa74c
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Remove the previously created KIM log file.
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2020-07-16 19:23:51 -05:00 |
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882210613e
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Fix the write_log_cite interface.
Fix the interface by correcting the data type. The `model_name`
variable is a `char *` and not a `string`.
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2020-07-16 19:20:30 -05:00 |
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e98056c0e8
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whitespace fixes
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2020-07-16 19:03:30 -04:00 |
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52715cc804
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Merge branch 'master' into compute-mliap
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2020-07-16 18:35:49 -04:00 |
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34fdfb6b81
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allow fix nvt/body npt/body and nph/body to be used for groups other than "all"
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2020-07-16 17:56:56 -04:00 |
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92f194ac93
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make sure output buffer is initialized
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2020-07-16 17:32:17 -04:00 |
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f344629a29
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simplify
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2020-07-16 17:31:54 -04:00 |
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35b030015d
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Merge branch 'master' into write-bonus-data
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2020-07-16 12:15:59 -04:00 |
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ee10b200e0
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Merge branch 'master' into write-bonus-data
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2020-07-15 22:10:38 -04:00 |
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d7ef1b007d
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Merge branch 'master' into mc-fix-bond-create-angle
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2020-07-15 21:21:35 -04:00 |
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438346a936
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Merge pull request #2237 from yafshar/memory
Fix the system-dependent function call to `malloc_usable_size`.
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2020-07-15 20:42:49 -04:00 |
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508a38a7fa
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Fix the system-dependent function call to malloc_usable_size.
Fix the system-dependent function call to get the size of the
block of memory allocated from the heap.
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2020-07-15 17:49:49 -05:00 |
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71344aaa28
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Merge branch 'master' of https://github.com/lammps/lammps into kk_qeq_nevery
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2020-07-15 16:18:56 -06:00 |
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181b7cf34f
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Merge branch 'master' into write-bonus-data
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2020-07-15 18:14:49 -04:00 |
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0105d1caa5
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Merge pull request #2212 from akohlmey/compute-chunk-scalar
Get number of chunks from compute chunk/atom
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2020-07-15 18:13:48 -04:00 |
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1021f5753b
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Merge pull request #2218 from lammps/reset-molecules
new reset_mol_ids command
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2020-07-15 18:09:02 -04:00 |
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a392f212ee
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Fix issues in Kokkos fix qeq/reax
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2020-07-15 15:49:26 -06:00 |
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bf37e6aae1
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Merge branch 'master' into write-bonus-data
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2020-07-15 15:20:34 -04:00 |
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7a312ca8d8
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Merge pull request #2231 from stanmoore1/reax_hybrid
Fix issue with Kokkos ReaxFF and pair hybrid
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2020-07-15 14:35:35 -04:00 |
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74aa1d482a
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Add missing sync
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2020-07-15 10:48:39 -06:00 |
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b37b45c817
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use fmtlib to remove BIGINT_FORMAT
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2020-07-15 11:55:08 -04:00 |
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2580ca78f4
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guard better against 32-bit overflows for reax/c lists
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2020-07-15 00:13:33 -04:00 |
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e3818f031b
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don't use error class if pointer variable has not been initialized
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2020-07-15 00:12:31 -04:00 |
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