68df62b869
support verbose option
2020-07-20 20:40:20 -04:00
cac4c5d930
fix merge artifact
2020-07-20 20:40:02 -04:00
5b4275002c
Merge branch 'master' into kim_fix
2020-07-20 20:27:41 -04:00
39cefc4eb3
Merge pull request #2241 from yafshar/cmake
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Update the deprecated property and fix the empty value on macOS
2020-07-20 12:23:20 -04:00
6d70c393e1
Merge pull request #2239 from akohlmey/collected-small-changes
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Collected small changes and fixes for the next patch release
2020-07-20 11:35:11 -04:00
1f819ca333
update the kim_param command test
2020-07-19 18:35:20 -05:00
3390e1d4c5
starting of the kim_property command test
2020-07-19 18:10:00 -05:00
02ff2068cd
cosmetic changes
2020-07-19 15:19:53 -04:00
78cfd3ff79
refactor fix tune/kspace
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- make use of std::string to simplify code
- skip over trying MSM, if no suitable pair style present
2020-07-19 12:15:07 -04:00
b162cefc5f
for ewald we also have evflag_atom that needs to be initialized
2020-07-19 12:12:50 -04:00
0008c0eca3
need to setup bins again if binning style has be reset
2020-07-19 12:12:20 -04:00
674514f822
update the kim_param command test
2020-07-19 10:35:00 -05:00
419404a9b5
Update the KIM error messages
2020-07-19 09:24:01 -05:00
c215278ad1
Update the KIM error messages
2020-07-19 08:41:52 -05:00
c73f8a5500
Update the KIM error messages
2020-07-19 08:13:03 -05:00
c844de03ef
Update the KIM error messages
2020-07-19 08:08:30 -05:00
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
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
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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
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
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
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Implementation of Widom insertions through a new fix widom command
2020-07-18 11:40:04 -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
