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22155 Commits

Author SHA1 Message Date
Yaser Afshar 3390e1d4c5 starting of the kim_property command test 2020-07-19 18:10:00 -05:00
Yaser Afshar 674514f822 update the kim_param command test 2020-07-19 10:35:00 -05:00
Yaser Afshar 419404a9b5 Update the KIM error messages 2020-07-19 09:24:01 -05:00
Yaser Afshar c215278ad1 Update the KIM error messages 2020-07-19 08:41:52 -05:00
Yaser Afshar c73f8a5500 Update the KIM error messages 2020-07-19 08:13:03 -05:00
Yaser Afshar c844de03ef Update the KIM error messages 2020-07-19 08:08:30 -05:00
Yaser Afshar 5fec11a0db Update the KIM error messages 2020-07-19 08:04:13 -05:00
Yaser Afshar 0246feb1c2 Merge branch 'kim_fix' of github.com:yafshar/lammps into kim_fix 2020-07-18 20:47:28 -05:00
Axel Kohlmeyer bba7e3554c
simplify building aligned mutable parameter trable using fmtlib 2020-07-18 21:42:33 -04:00
Yaser Afshar 82f5bbf859 update the kim_interactions command test 2020-07-18 20:31:36 -05:00
Yaser Afshar c1a650d50d Update the error messages 
Update the error messages and removing an extra Error word at the
start of each message.
 2020-07-18 20:00:11 -05:00
Yaser Afshar 610fea20dd clean up the code 2020-07-18 19:14:00 -05:00
Yaser Afshar bc47ec5027 update the kim_init command test 2020-07-18 17:23:24 -05:00
Axel Kohlmeyer 859da19869
consistently skip death tests at runtime when using OpenMPI without exceptions 2020-07-18 13:09:17 -04:00
Yaser Afshar 5c191e1e6e fix the return call status 2020-07-17 11:21:25 -05:00
Axel Kohlmeyer cdbcacffce
when processing quoted strings, the quotes need to be removed 2020-07-17 10:23:07 -04:00
Axel Kohlmeyer a0bfe932b5
quote argument that needs to be kept intact 2020-07-17 10:08:26 -04:00
Axel Kohlmeyer 5fe83755b8
start tester tool for KIM commands 2020-07-17 02:23:48 -04:00
Axel Kohlmeyer 2fb6a61f2a
refactor code to make better use of std::string and simplify using changes to Variable class API 2020-07-17 01:23:17 -04:00
Axel Kohlmeyer 63bebf58fd
add convenience function to allow variable->set() command with a single string argument 2020-07-17 00:46:31 -04:00
Axel Kohlmeyer dd7bc1d34e
use const char * instead of char * so we don't need a cast for string constants 2020-07-17 00:45:58 -04:00
Axel Kohlmeyer 4743bf4ea0
silence compiler warning 2020-07-17 00:27:03 -04:00
Axel Kohlmeyer b61276b59d
Merge branch 'master' into kim_fix 2020-07-17 00:10:02 -04:00
Axel Kohlmeyer 74c9c15589
simplify and get rid of strtok() 2020-07-17 00:08:07 -04:00
Yaser Afshar 5df8be2ca4 Replace macro with `std::to_string` 
Following the C++ Core Guidelines, Macros must go.
 2020-07-16 20:21:12 -05:00
Yaser Afshar 1b0f35c241 Replace macro with `std::to_string` 
Following the C++ Core Guidelines, Macros must go.
 2020-07-16 20:19:51 -05:00
Yaser Afshar 168fe438a5 Replace macro with `std::to_string` 
Following the C++ Core Guidelines, Macros must go.
 2020-07-16 20:17:59 -05:00
Yaser Afshar 78ddce5de1 Replace macro with `std::to_string` 
Following the C++ Core Guidelines, Macros must go.
 2020-07-16 20:13:40 -05:00
Yaser Afshar 08dd79b1ce Clean up the code 2020-07-16 20:09:17 -05:00
Yaser Afshar dbbc60b4b8 Clean up the code 2020-07-16 20:04:55 -05:00
Yaser Afshar dff117fe53 Clean up the code 2020-07-16 20:02:26 -05:00
Yaser Afshar f163477d3a Clean up the code 2020-07-16 20:00:09 -05:00
Yaser Afshar 54b47212a1 Clean up the code & replace tabs with white spaces 2020-07-16 19:56:22 -05:00
Yaser Afshar 81f8590df1 Clean up the code 2020-07-16 19:49:22 -05:00
Yaser Afshar 96615ea97e Clean up the code 2020-07-16 19:47:31 -05:00
Yaser Afshar 91f97fa74c Remove the previously created KIM log file. 2020-07-16 19:23:51 -05:00
Axel Kohlmeyer 585ed5e1dc
Merge pull request #2228 from athomps/compute-mliap 
Compute mliap updates
 2020-07-16 20:20:45 -04:00
Yaser Afshar 882210613e 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`.
 2020-07-16 19:20:30 -05:00
Axel Kohlmeyer e98056c0e8
whitespace fixes 2020-07-16 19:03:30 -04:00
Axel Kohlmeyer 31cfc99ad9
add missing empty line 2020-07-16 18:37:16 -04:00
Axel Kohlmeyer 52715cc804
Merge branch 'master' into compute-mliap 2020-07-16 18:35:49 -04:00
Axel Kohlmeyer ad02d7a5e0
Merge pull request #2219 from lammps/write-bonus-data 
Enable write_data for atom styles with bonus data. Add tester code for that and many related cleanups and bugfixes.
 2020-07-16 18:21:15 -04:00
Axel Kohlmeyer 34fdfb6b81
allow fix nvt/body npt/body and nph/body to be used for groups other than "all" 2020-07-16 17:56:56 -04:00
Axel Kohlmeyer 92f194ac93
make sure output buffer is initialized 2020-07-16 17:32:17 -04:00
Axel Kohlmeyer f344629a29
simplify 2020-07-16 17:31:54 -04:00
Axel Kohlmeyer 209d3ff3ff
fix typo 2020-07-16 17:31:46 -04:00
Axel Kohlmeyer 35b030015d
Merge branch 'master' into write-bonus-data 2020-07-16 12:15:59 -04:00
Axel Kohlmeyer 9a13ad5230
Merge pull request #2206 from ohenrich/mc-fix-bond-create-angle 
New fix_bond_create_angle class
 2020-07-16 11:54:04 -04:00
Axel Kohlmeyer ee10b200e0
Merge branch 'master' into write-bonus-data 2020-07-15 22:10:38 -04:00
Axel Kohlmeyer 25a836b729
reformat and rephrase text about availability of fix bond/create/angle only keyword 2020-07-15 21:32:22 -04:00