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
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
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
50c7234f26
Fix to communication for mpi. Tested, and now working correctly with MPI.
2017-05-02 09:43:57 -05:00
f58fc9488f
Fixed neighbor list building that caused error in parallel runs with pair_meam_spline.
2017-05-01 21:56:19 -05:00
408cc19885
Fix for seg fault.
2017-05-01 20:36:09 -05:00
c76d27373e
Another fix for seg fault in parallel allocation.
2017-05-01 20:33:07 -05:00
fb08dc09f3
Small error in elements allocation causing seg. fault for parallel runs; fixed.
2017-05-01 13:38:37 -05:00
8bddf105bf
Updated version of equations, documentation.
2017-04-28 20:22:22 -05:00
31446e35b9
Cleanup on equations; JPG to be constructed.
2017-04-28 15:31:49 -05:00
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.
...
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
...
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
...
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
...
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
