d66a696a84
avoid preprocessor warnings, by placing Python.h include file on the top, as suggested by python docs
2017-05-15 18:02:02 -04:00
69ccbd1562
Extract common wrappers to Python compatibility header
2017-05-15 17:46:57 -04:00
d9d4ef17c8
add gao-weber potentials (regular and with ZBL core) with SiC potential files
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NOTE: documentation is missing
2017-05-15 17:44:25 -04:00
0a40a7af7b
whitespace cleanup
2017-05-15 17:00:41 -04:00
eb6f6a77e5
dead code removal
2017-05-15 16:16:12 -04:00
fb7164a811
replace pow(x,-0.5) with 1.0/sqrt(x)
2017-05-15 16:16:01 -04:00
64cf52d3b5
address spline out-of-bounds bug reported in issue #59 and refactor high-level spline code for consistency and efficiency
2017-05-15 15:55:15 -04:00
d662f5d429
whitspace cleanup and gitignore update
2017-05-15 00:22:22 -04:00
6e113c1eaf
basic feature complete version of lj melt example with python interaction function
2017-05-15 00:15:41 -04:00
34cc3946b8
first few pieces of pair style python
2017-05-14 18:29:06 -04:00
6aa0250bc5
corrections to pair style morse/smooth/linear contributed by David R. Heine
2017-05-12 23:40:24 -04:00
c4d0f07093
Allow fix python to only execute every N steps
2017-05-12 00:29:58 -04:00
110bb79b14
Implement fix python mentioned in issue #454
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Allows to call a python function at defined points in the integration loop
2017-05-11 23:50:30 -04:00
d84f8898b7
implement functions to execute arbitrary python code from strings or files and recast the python source keyword through using them.
2017-05-11 22:39:08 -04:00
27a6371f9b
implement a python source command as suggested in issue #454
2017-05-11 19:18:09 -04:00
a069d21621
Merge pull request #476 from akohlmey/dump_custom_bugfix
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dump custom memory allocation bugfix
2017-05-11 09:27:08 -06:00
d7f54464c6
Merge pull request #474 from rbberger/dump_vtk_fixes
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Various dump vtk fixes
2017-05-11 09:25:42 -06:00
998eb44e83
Merge pull request #473 from akohlmey/compress-for-reaxc-fixes
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compressed output via gzip for some ReaxFF fixes
2017-05-11 09:25:18 -06:00
96d1de8575
Merge pull request #471 from akohlmey/fix-4may2017-issues
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Fix a bunch of remaining issues in the 4 may 2017 release
2017-05-11 09:24:35 -06:00
deff6ffaac
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
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Meam spline multicomponent
2017-05-11 09:22:25 -06:00
328ef873d8
fix mixed memory alloc bug in dump custom. this closes #475
2017-05-10 22:41:41 -04:00
c4ac5773cb
Fix segmentation fault in dump vtk
2017-05-10 19:51:14 -04:00
cac1bf83ef
Work around VTK 7 API change
2017-05-10 19:41:48 -04:00
abeb1e096a
add support for gzip compressed output to fix reax/bonds, reax/c/bonds and reax/c/species
2017-05-10 11:19:18 -04:00
9f7ce39f9f
correct some more omitted updates
2017-05-09 18:14:34 -04:00
3f4aee1046
implement overlooked changes from 4may2017 patch
2017-05-09 15:57:35 -04:00
390ceb1475
whitespace cleanup
2017-05-09 15:49:37 -04:00
6c5edf6c70
performance improvement through avoiding function call and dereference overhead
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- make i_to_potl() and ij_to_potl() functions inline and const
- don't dereference inside the functions, but cache, if possible in external variables
=> up to 15% speedup.
2017-05-09 15:38:10 -04:00
9cd994f57c
fix issues with potential file parser
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- use Force::open_potential()
- replace ftell()/fseek() with rewind()/fgets() which is safer on windows and other platforms with automatic CR/LF to LF conversion on text files
- make parser use properly NULL terminated strings through using strtok()
2017-05-09 15:35:48 -04:00
08ec55743e
neighbor list bugfix to prevent cycle in copy lists
2017-05-09 08:55:18 -06:00
f8af7edf92
Merge remote-tracking branch 'upstream/master' into python_refactoring
2017-05-06 16:00:22 -04:00
a73402ad93
update src/Purge.list with renamed reaxc src files
2017-05-04 14:53:08 -06:00
d7dbff0f54
jive Kokkos/reaxc file names with new user-reaxc file names
2017-05-04 14:46:59 -06:00
42531389df
Cleanup of style (removing all tabs, shortened long lines).
2017-05-04 15:28:11 -05:00
f7230006fe
OpenMP version added.
2017-05-04 15:08:04 -05:00
754b40cb31
Removed unused functions.
2017-05-04 13:16:46 -05:00
ffdc8b556d
Cleanup.
2017-05-04 13:03:09 -05:00
5accce976a
Cleanup.
2017-05-04 13:02:09 -05:00
349c1443a1
Cleanup.
2017-05-04 13:01:45 -05:00
2f71245d82
Removed extra "helper" functions.
2017-05-04 13:00:06 -05:00
51c6d50268
patch 4May17
2017-05-04 11:46:58 -06:00
6499cfcf52
Merge pull request #458 from stanmoore1/kokkos_sync_bugfix
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Fixing auto_sync logic bug in modify_kokkos
2017-05-04 11:24:11 -06:00
f08e206991
Merge pull request #457 from stanmoore1/kokkos_ubuf
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Adding ubuf union to Kokkos atom_vec styles
2017-05-04 11:23:55 -06:00
dcc5472cba
Merge pull request #452 from akohlmey/small-fixes-and-updates
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Small fixes and updates
2017-05-04 11:23:23 -06:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
480727815a
Starting to refactor in preparation to contruct OMP version.
2017-05-04 11:27:55 -05:00
45187a0fc7
Fix system header #include style.
2017-05-04 11:05:50 -05:00
7409c6d781
Cleaned up atom->x and atom->f deferences.
2017-05-03 16:56:07 -05:00
11cb0212b7
Cleanup: two space indent + no trailing spaces on lines.
2017-05-03 16:49:43 -05:00
7f49ee8fd7
print warning about minimization energy with fix box/relax
2017-05-03 15:33:22 -04:00
