b97b9dd661
new fix cmap command
2016-09-26 08:40:53 -06:00
86d17a5784
Merge pull request #42 from akohlmey/redo-fix-ti-spring-fixes
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Redo fix ti/spring bugfixes and updates
2016-09-23 15:12:24 -06:00
c00cd6192d
Merge pull request #41 from akohlmey/doc-fixes
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Documentation updates and corrections
2016-09-23 14:57:23 -06:00
fc031c34bd
Merge pull request #40 from akohlmey/eam-fixes-for-scale
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Eam fixes for scale
2016-09-23 14:56:04 -06:00
d730cda248
Merge pull request #37 from rbberger/library_interface_abort
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Allow detection of MPI_Abort condition in library call
2016-09-23 14:54:43 -06:00
6f4b7268de
sync with SVN
2016-09-23 14:52:45 -06:00
c10aa55fc1
Merge branch 'integration' into doc-fixes
2016-09-22 09:19:45 -04:00
2bf6688388
fix bug in fix_modify respa reported by steven early strong on lammps-users
2016-09-22 06:03:49 -04:00
b3217218d6
doc page sync with SVN
2016-09-21 20:54:20 -06:00
68d6f105d0
need to add removed fix ti/rs to purge list
2016-09-21 07:28:27 -04:00
b27179bbef
restore bugfixes and updates that were lost. flag time dependet. correct use of citeme.
2016-09-21 07:27:37 -04:00
90ff54c44f
Ensure all library functions capture exceptions
2016-09-20 19:19:38 -04:00
259177630a
whitespace cleanup
2016-09-20 16:47:04 -04:00
10034ce336
port support for scale[] factor with fix adapt to OPT and USER-OMP
2016-09-20 16:46:54 -04:00
281ace327f
we should scale energies as well as forces
2016-09-20 16:46:05 -04:00
c6ee5065ed
allow to override PairEAM::extract()
2016-09-20 16:45:30 -04:00
04eadb6341
Merge remote-tracking branch 'akohlmey/integration' into library_interface_abort
2016-09-20 16:41:36 -04:00
b4e2876776
Fix typo
2016-09-20 16:13:14 -04:00
3a73a1476e
disable use of fix adapt with EAM for GPU+KOKKOS and CDEAM
2016-09-20 15:06:39 -04:00
5c37fccf49
fix ti/spring for eam/allow and eam/fs
2016-09-20 12:10:58 -06:00
b9b044e180
new fix ti/spring command, remove fix ti/rs
2016-09-20 10:44:12 -06:00
7bb880f0a8
remove debug code
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(cherry picked from commit 1dbd52a30c
2016-09-20 09:06:03 -04:00
849ff25d92
demote OMP_NUM_THREAD "warning" to "message" in the hope to be less confusing for inexperienced users
2016-09-20 08:57:04 -04:00
faa0b401aa
fix argument indexing bug in fix ave/atom
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(cherry picked from commit bc11518960
2016-09-19 23:24:37 -04:00
719d7c65b6
Make exceptions control flow and functions optional
2016-09-16 18:57:37 -04:00
8db7ef4364
Merge remote-tracking branch 'akohlmey/integration' into library_interface_abort
2016-09-16 18:46:43 -04:00
d17421eb7c
Merge pull request #36 from akohlmey/small_bugfixes_and_cleanups
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Small bugfixes and cleanups
2016-09-16 13:19:39 -06:00
60dfdbc063
Merge pull request #35 from akohlmey/lj_sf_dipole_sf_correction
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corrections for pair style lj/sf/dipole/sf and its /omp variant
2016-09-16 13:19:23 -06:00
e4bd63759b
Merge pull request #34 from rbberger/make_py_fixes
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Update Make.py
2016-09-16 13:19:05 -06:00
abf05eed61
comm tiled bug fix
2016-09-16 10:31:52 -06:00
76d876f861
Allow detection of MPI_Abort condition in library call
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The return value of `lammps_get_last_error_message` now encodes if the last
error was recoverable or should cause an `MPI_Abort`. The driving code is
responsible of reacting to the error and calling `MPI_Abort` on the
communicator it passed to the LAMMPS instance.
2016-09-15 22:11:58 -04:00
4149413057
reduce global name space pollution in pair style meam
2016-09-15 16:32:41 -04:00
400ef87c05
make certain, that -log() doesn't overflow and assign a suitable maximum number instead.
2016-09-15 14:55:32 -04:00
e9e9790d6e
corrections for pair style lj/sf/dipole/sf and its /omp variant
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(cherry picked from commit f0c8b2af28a58485f6795cf85c7d88eaafa3e52a)
2016-09-15 09:30:40 -04:00
319b160752
Add exceptions setting to help message of Make.py
2016-09-14 19:26:03 -04:00
cddc1dbb11
Added exceptions flag to Make.py
2016-09-14 19:21:52 -04:00
62bf307d3c
Fix bug introduced into Make.py by latest changes
2016-09-14 18:15:50 -04:00
10b4411d5b
Merge branch 'integration' of github.com:akohlmey/lammps into integration
2016-09-13 17:22:14 -06:00
c744b23c4c
doc updates
2016-09-13 17:15:15 -06:00
a69e059be3
Merge pull request #27 from akohlmey/small-bugfixes
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Collected small changes and bugfixes
2016-09-13 17:11:23 -06:00
dbc548dd88
Merge pull request #26 from rbberger/is_available_feature
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Extend is_available() function to query optional features
2016-09-13 17:10:10 -06:00
25e518a4f4
added options to compute bond/local
2016-09-13 17:03:37 -06:00
ed52f9ea5e
pair vashishta/table
2016-09-13 14:54:12 -06:00
80c5b01bfc
flag 'allocated' must be initialized in constructor
2016-09-13 14:33:00 -04:00
51e4a568c9
Merge branch 'small-bugfixes' of github.com:akohlmey/lammps into small-bugfixes
2016-09-13 14:32:27 -04:00
a8081d4507
fix qeq Kokkos bug fix by Stan
2016-09-13 10:54:04 -06:00
37833b537b
restore c++ marker in header comment
2016-09-09 09:43:21 -04:00
5fcbfa8248
simplify phonon code some more
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(cherry picked from commit 1c54dc77ea
2016-09-09 09:40:52 -04:00
c437195928
simplify code
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(cherry picked from commit 3575913379
2016-09-09 09:40:52 -04:00
8b1ef1c686
import updated pair lj/sf/dipole/sf files from sam genheden
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(cherry picked from commit ae691ab786
2016-09-09 09:37:17 -04:00
