4da8c1c4e2
patch 11Apr17
2017-04-11 09:00:37 -06:00
49dd9449b8
fix gcmc updates from Aidan, trimming of output for replica commands
2017-04-11 08:35:09 -06:00
76fd936972
Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword
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User manifold fix every keyword
2017-04-11 08:27:53 -06:00
06cebb9fb4
Merge pull request #445 from Pakketeretet2/extract_for_bond
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Extract for bond
2017-04-11 08:27:31 -06:00
ccc9367de7
Merge pull request #442 from akohlmey/small-updates-and-bugfixes
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collected small updates and bugfixes
2017-04-11 08:24:32 -06:00
4c4a3fe5d1
Merge pull request #439 from rbberger/python_mixed_use_support
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Support mixed Python use by honoring Python GIL
2017-04-11 08:24:06 -06:00
f19f558220
Removed changed bond_harmonic from wrong position.
2017-04-10 10:06:03 -04:00
1ad7d856fe
Added forgotten #include string to bond_harmonic.cpp
2017-04-10 09:57:54 -04:00
d6357420ae
propagate global package installation bugfix to explicit package scripts
2017-04-07 15:29:56 -04:00
62b9fa22b8
when computing only rotational temperature, we must not subtract the default n-dim extra DOFs
2017-04-07 15:11:26 -04:00
1725832b6c
address issue where uninstalling an empty package will erase all code in src
2017-04-06 11:08:57 -04:00
874944f2ec
Made fix adapt support bond harmonic.
2017-04-04 19:37:17 -04:00
e190eb15f5
remove debug printf
2017-04-04 17:54:33 +00:00
b6bc33bac6
Merge branch 'user_manifold_fix' into user-manifold-fix-every-keyword
2017-04-04 13:31:22 -04:00
03a6f5237f
Made every keyword for user-manifold work as advertised.
2017-04-04 13:30:49 -04:00
28e86917a0
Made fix adapt work with bond_harmonic.
2017-04-04 12:35:26 -04:00
6f1bbd3cec
protect fix ave/histo from segfaulting on non-existing computes, fixes or variables
2017-04-03 18:08:15 -04:00
ae56b9ad89
patch 31Mar17 for stable release
2017-03-30 10:07:27 -06:00
ac1aa9edea
Updated README
2017-03-29 11:18:04 +01:00
c733204a70
Updated lammps.book and install script
2017-03-29 08:28:03 +01:00
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
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
1d8f0c762d
Merge branch 'master' into fixes-for-stable
2017-03-28 14:37:30 -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
5c1f5462e7
Removed contribution line from header files
2017-03-28 19:08:24 +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
28bdebd3c0
avoid segfault when calling PPPM*::memory_usage() before grid communication is initialized
2017-03-28 07:50:48 -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
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
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
