9bdc43bb66
Updates to pair/meam/spline documentation.
2017-04-28 15:15:21 -05:00
a0b61d17b5
Updates to documentation: equation.
2017-04-28 15:08:59 -05:00
8cc8441367
Cleanup on pair_meam_spline.cpp
2017-04-28 14:53:25 -05:00
7d9670bc6c
Addition of potential, code modifications to incorporate multicomponent spline MEAM in pair_meam_spline.
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Backwards compatible with previous version of pair_meam_spline.
2017-04-28 14:48:34 -05:00
2f32fb7f8b
patch 13Apr17
2017-04-13 11:19:48 -06:00
cb867ea91d
Merge pull request #450 from rbberger/python_destruction_fix
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Prevent segfault if Python was never initialized
2017-04-12 13:58:23 -06:00
961096f9df
Prevent segfault if Python was never initialized
2017-04-12 11:17:15 -04:00
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
b9d844ca8d
Merge pull request #444 from ohenrich/user-cgdna
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Minor updates to docu of USER-CGDNA package
2017-04-11 08:25:09 -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
84ea8a79e6
correct link for dispersion parameter how-to and reformat
2017-04-10 20:43:24 -04:00
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
497a5d88af
Merge branch 'master' into user-cgdna
2017-04-04 20:03:57 +01:00
8993daaa31
Minor update to docu
2017-04-04 19:54:22 +01:00
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
4466d9fb4a
Merge pull request #440 from ohenrich/user-cgdna
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Updated lammps.book, USER-CGDNA install script
2017-03-30 09:34:35 -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
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
