5fec11a0db
Update the KIM error messages
2020-07-19 08:04:13 -05:00
262ce37eed
silence compiler warning
2020-07-19 07:19:44 -04:00
295d75f230
guess should reset_mol_IDs *after* updating bonds
2020-07-18 21:14:36 -06:00
845b918501
probably better reset_mol_id doc version
2020-07-18 20:59:17 -06:00
edd3fb7108
reset_mol_ids: documented verbose option
2020-07-18 20:51:14 -06:00
65bf187a39
update version string for patch release
2020-07-18 21:51:01 -04:00
0246feb1c2
Merge branch 'kim_fix' of github.com:yafshar/lammps into kim_fix
2020-07-18 20:47:28 -05:00
bba7e3554c
simplify building aligned mutable parameter trable using fmtlib
2020-07-18 21:42:33 -04:00
82f5bbf859
update the kim_interactions command test
2020-07-18 20:31:36 -05:00
894a7e4bce
update test
2020-07-18 21:10:22 -04:00
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
610fea20dd
clean up the code
2020-07-18 19:14:00 -05:00
40a053000d
update output formatting of info command
2020-07-18 18:54:03 -04:00
bc47ec5027
update the kim_init command test
2020-07-18 17:23:24 -05:00
fe6efe8861
need header file!
2020-07-18 14:29:39 -06:00
9ec5708f2f
Update reset_mol_ids.cpp
2020-07-18 14:21:10 -06:00
05c0b5d5ce
Update the deprecated property and fix the empty value on macOS
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The `IMPORTED_LINK_INTERFACE_LIBRARIES` is deprecated and is
updated to `INTERFACE_LINK_LIBRARIES` instead.
On macOS `CMAKE_THREAD_LIBS_INIT` is empty since empty the thread
functions are provided by the system libraries. To avoid getting
`set_target_properties called with incorrect number of arguments` error
message, we put it inside double quotes.
2020-07-18 15:12:31 -05:00
e00b0e96f6
bond/react: prevent reset_mol_ids printing
2020-07-18 14:00:46 -06:00
a2547701e6
fix verbose reset_mol_ids
2020-07-18 13:59:30 -06:00
6272b7d2bf
add (undocumented) verbosity option to reset_mol_ids
2020-07-18 13:52:13 -06:00
da91f81d40
bond/react:doc clarification
2020-07-18 13:42:47 -06:00
371a5c5b61
bond/react: reset_mol_ids docs
2020-07-18 12:44:34 -06:00
57f639c0e5
bond/react:reset_mol_ids keyword
2020-07-18 12:42:47 -06:00
859da19869
consistently skip death tests at runtime when using OpenMPI without exceptions
2020-07-18 13:09:17 -04:00
e0200cf3d7
consistently skip death tests at runtime when using OpenMPI without exceptions
2020-07-18 13:02:38 -04:00
211beaee48
Merge pull request #2230 from evoyiatzis/widom
...
Implementation of Widom insertions through a new fix widom command
2020-07-18 11:40:04 -04:00
c9dc5d90d2
Merge remote-tracking branch 'origin/master' into refactor-reading
2020-07-17 23:08:26 -04:00
55c3d139c1
add Widom spc/e example
2020-07-17 21:42:00 -04:00
bf5c1dbc9e
accept const std::string as argument in Group::find()
2020-07-17 21:29:16 -04:00
eff159baf4
work around issue of the Intel compiler disguising as clang on macos
2020-07-17 21:28:35 -04:00
4d4ae93ef8
add missing group names in fix widom. refactor group definition in fix widom and gcmc
2020-07-17 21:27:58 -04:00
93ed07f445
accept const std::string as argument in Group::find()
2020-07-17 21:26:53 -04:00
0e6531e2b6
whitespace cleanup
2020-07-17 15:02:53 -04:00
117499e847
avoid floating point exception (log(0))
2020-07-17 15:02:47 -04:00
c9342aec31
add lj example for fix widom
2020-07-17 15:02:11 -04:00
c5698ac994
Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes
2020-07-17 14:03:17 -04:00
95c215d5d3
silence compiler warnings
2020-07-17 14:02:18 -04:00
65f9c1abf5
bugfix: reorder instructions
2020-07-17 14:00:16 -04:00
0748b12472
when processing quoted strings, the quotes need to be removed
2020-07-17 13:58:15 -04:00
b3bd36947d
add convenience function to allow variable->set() command with a single string argument
2020-07-17 13:57:54 -04:00
5c191e1e6e
fix the return call status
2020-07-17 11:21:25 -05:00
cdbcacffce
when processing quoted strings, the quotes need to be removed
2020-07-17 10:23:07 -04:00
a0bfe932b5
quote argument that needs to be kept intact
2020-07-17 10:08:26 -04:00
5fe83755b8
start tester tool for KIM commands
2020-07-17 02:23:48 -04:00
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
63bebf58fd
add convenience function to allow variable->set() command with a single string argument
2020-07-17 00:46:31 -04:00
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
e2efabc6c4
Revert "simplify"
...
This reverts commit 2be20f424f
2020-07-17 00:35:13 -04:00
0af7fbe98e
use const char * instead of char * so we don't need a cast for string constants
2020-07-17 00:34:23 -04:00
abc9cfe30f
silence compiler warnings
2020-07-17 00:30:13 -04:00
