1544b51dcb
Support mixed Python use by honoring Python GIL
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This enables support to both drive LAMMPS with a Python interpreter and
evaluating Python expressions inside of LAMMPS using that same interpreter.
Previously this has been avoided through an error message because the
binding code did not ensure that the necessary GIL (global interpreter lock)
structures exist (see issue #438 ).
All code paths which call Python C API functions must first acquire the
GIL through a call PyGILState_Ensure and release it with PyGILState_Release.
2017-03-29 01:49:15 -04:00
4b9d0a9566
sync with SVN
2017-03-28 13:26:12 -06:00
0637f23875
patch 28Mar17
2017-03-28 13:12:23 -06:00
9f6e126a2f
Merge pull request #437 from ohenrich/user-cgdna
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User cgdna
2017-03-28 12:52:26 -06:00
645f56cf70
Merge pull request #436 from Pakketeretet2/better_incorrect_input_handling_nh
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Changed the check on initial and final temperature to <= 0 for both.
2017-03-28 12:51:17 -06:00
80e5111dca
Merge pull request #434 from akohlmey/imgflags-in-library
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improved image flag handling in library interface
2017-03-28 12:50:13 -06:00
7e9f05b617
Merge pull request #433 from akohlmey/fixes-for-stable
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More small fixes for stable release
2017-03-28 12:49:09 -06:00
1d8f0c762d
Merge branch 'master' into fixes-for-stable
2017-03-28 14:37:30 -04:00
ef6070cbde
remove executable permissions for potential files
2017-03-28 14:35:58 -04:00
61f3ff1d2b
Merge branch 'master' of github.com:lammps/lammps
2017-03-28 12:35:33 -06:00
111d350a22
fix gcmc units change for chemical potential
2017-03-28 12:34:46 -06:00
1dfd61f532
Merge pull request #432 from Pakketeretet2/user_manifold_fix
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Fixed a bug with equal-style variables as manifold params.
2017-03-28 12:33:45 -06:00
5c1f5462e7
Removed contribution line from header files
2017-03-28 19:08:24 +01:00
66a6375405
Resolved merge conflict
2017-03-28 18:58:31 +01:00
604afebf6f
Update to oxDNA2
2017-03-28 18:22:02 +01:00
8afed61db1
Upgrade to oxDNA2
2017-03-28 18:16:36 +01:00
ee55a98103
Changed the check on initial and final temperature to <= 0 for both.
2017-03-28 11:22:10 -04:00
f8da9a866a
synchronize dump custom/vtk documentation with that of dump custom
2017-03-28 11:00:22 -04:00
28bdebd3c0
avoid segfault when calling PPPM*::memory_usage() before grid communication is initialized
2017-03-28 07:50:48 -04:00
fc51c38abb
add some docs for the special treatment of image flags
2017-03-28 02:22:45 -04:00
443ea13eff
add image flag packing/unpacking to library/python interface
2017-03-28 02:05:05 -04:00
5feeb79c13
one more line of dead code removed
2017-03-27 15:16:28 -04:00
a241b2d0f7
fix problems with references
2017-03-27 15:01:32 -04:00
61e7595a94
remove references to xmovie, streamline dump and viz descriptions
2017-03-27 14:59:58 -04:00
da9096750e
update .gitignore for newly added files
2017-03-27 14:30:21 -04:00
87ea9ba661
bugfix for library interface
2017-03-27 14:29:13 -04:00
c041727e4f
remove dead code and reduce trivial compiler warnings (clang++)
2017-03-27 14:28:50 -04:00
3feffbe1de
Removed diagnostics.
2017-03-27 13:49:53 -04:00
04fd038d35
Fixed a bug with equal-style variables as manifold params.
2017-03-27 13:46:57 -04:00
3dfe4505dd
24Mar17 patch sync with SVN
2017-03-24 15:17:51 -06:00
394e9b42b0
new CHARMM pair styles with force swithing/shifting
2017-03-24 13:53:07 -06:00
e6fcaefe95
Merge pull request #431 from v0i0/fix-airebo-morse
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Fix airebo/morse
2017-03-24 10:03:29 -06:00
f5a85d68ad
Merge pull request #429 from akohlmey/updates-for-stable
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Collected updates for stable release
2017-03-24 10:01:23 -06:00
277b93cb89
Merge pull request #417 from tonnamb/add-pair-zhou
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add new pair potential for metal-organic interactions - pair style momb
2017-03-24 09:41:30 -06:00
8820315ff9
Merge branch 'master' into updates-for-stable
2017-03-23 17:57:02 -04:00
44841f6891
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
2017-03-23 15:31:27 -06:00
2cdcd6d630
remove one more reference to xmovie
2017-03-23 16:03:25 -04:00
47cade2bcf
re-arranged functions to make it easier to compare with non-threaded. port bugfixes to airebo to USER-OMP
2017-03-23 15:19:02 -04:00
a72efbea36
whitespace cleanup
2017-03-23 15:18:23 -04:00
5c9892c083
apply airebo/m bugfix also to USER-OMP version
2017-03-23 14:14:49 -04:00
9ecc5c8cf7
Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431
2017-03-23 14:12:37 -04:00
47cebb0d23
And getting it right...
2017-03-23 17:43:27 +01:00
f127e428cc
Fix airebo/morse
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Introduced in b3d2fb91
2017-03-23 17:37:49 +01:00
568b67eee9
include citation for reference paper into pair style momb
2017-03-23 12:00:53 -04:00
865b41e201
make pair style momb example follow LAMMPS conventions more closely
2017-03-23 11:50:10 -04:00
b88a749680
rename a couple more references to pair style zhou into momb
2017-03-23 11:38:33 -04:00
02e65900e6
add example log file generated from 17Nov16 version of lammps, make minimize and run short in system.in
2017-03-23 11:03:00 -04:00
343c9eda82
change zhou to momb in src/USER-MISC/README
2017-03-23 10:24:13 -04:00
df8dbec676
rename pair_zhou to pair_momb in src and change class name from PairZhou to PairMomb
2017-03-23 10:22:49 -04:00
1075be7eca
rename zhou to momb in examples
2017-03-23 10:18:15 -04:00
