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
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
262ce37eed
silence compiler warning
2020-07-19 07:19:44 -04:00
894a7e4bce
update test
2020-07-18 21:10:22 -04:00
40a053000d
update output formatting of info command
2020-07-18 18:54:03 -04:00
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
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
e2efabc6c4
Revert "simplify"
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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
2ba7abe57e
silence compiler warnings
2020-07-16 21:14:31 -04:00
fb7923df06
dead code removal
2020-07-16 21:14:22 -04:00
2be20f424f
simplify
2020-07-16 21:13:47 -04:00
585ed5e1dc
Merge pull request #2228 from athomps/compute-mliap
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Compute mliap updates
2020-07-16 20:20:45 -04:00
e98056c0e8
whitespace fixes
2020-07-16 19:03:30 -04:00
31cfc99ad9
add missing empty line
2020-07-16 18:37:16 -04:00
52715cc804
Merge branch 'master' into compute-mliap
2020-07-16 18:35:49 -04:00
ad02d7a5e0
Merge pull request #2219 from lammps/write-bonus-data
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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
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
92f194ac93
make sure output buffer is initialized
2020-07-16 17:32:17 -04:00
f344629a29
simplify
2020-07-16 17:31:54 -04:00
209d3ff3ff
fix typo
2020-07-16 17:31:46 -04:00
35b030015d
Merge branch 'master' into write-bonus-data
2020-07-16 12:15:59 -04:00
9a13ad5230
Merge pull request #2206 from ohenrich/mc-fix-bond-create-angle
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New fix_bond_create_angle class
2020-07-16 11:54:04 -04:00
ee10b200e0
Merge branch 'master' into write-bonus-data
2020-07-15 22:10:38 -04:00
25a836b729
reformat and rephrase text about availability of fix bond/create/angle only keyword
2020-07-15 21:32:22 -04:00
52b30b11ec
add fix bond/create/angle to list in Fix command page
2020-07-15 21:31:22 -04:00
d7ef1b007d
Merge branch 'master' into mc-fix-bond-create-angle
2020-07-15 21:21:35 -04:00
29e2c82d71
fix broken line wrap.
2020-07-15 21:00:43 -04:00
4dc61f7f2a
make frenkel book anchors globally unique
2020-07-15 20:56:50 -04:00
300beb819b
change from DOS/Windows CR/LF to LF
2020-07-15 20:54:58 -04:00
3287f1cddc
fully integrate fix widom into manual. fix some style issues and reindent
2020-07-15 20:54:17 -04:00
