1b07a4edee
Fix memory leak in pair python
2017-12-10 17:14:08 -05:00
0b51e9b2ff
add documentation for fix move/python
2017-12-07 16:36:36 -05:00
4d915dba08
Rename fix python/move to move/python
2017-12-05 23:42:57 -05:00
f8891a4451
Rename fix python/integrate to python/move
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This is to avoid confusion to what LAMMPS considers to be an
integrator like Verlet and RESPA.
2017-12-02 01:04:46 -05:00
b9fd1156b2
Completed first version of fix python/integrate
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This includes an example of how to implement fix NVE in Python.
The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.
To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
2017-12-02 00:39:15 -05:00
bbfe16782b
Adjust .gitignore
2017-12-02 00:37:14 -05:00
1931d2088a
Started FixPythonIntegrate
2017-12-02 00:37:14 -05:00
a111cf640a
BUG: Proper handling of bigint data. Corrects behavior when compiled with LAMMPS_BIGBIG.
2017-11-26 22:35:56 +01:00
e755a8339d
BUG: openfile is called multiple times, second call stopped code with 'at keyword requires use of append yes'
2017-11-26 22:31:47 +01:00
f7f6a15ac0
MAINT: Removed superfluous code.
2017-11-26 22:31:47 +01:00
36b7aa73aa
MAINT: Use proper data type for bigint when defining NetCDF file.
2017-11-26 22:31:47 +01:00
f2dc764d1d
Merge pull request #723 from lammps/replicate_bbox
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Add bounding box to Replicate command
2017-11-13 09:01:38 -07:00
c4c59b909e
Merge pull request #716 from akohlmey/collected-small-changes
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Collected small changes and bugfixes for next patch
2017-11-13 09:00:26 -07:00
e2e21f0661
Merge pull request #714 from Pakketeretet2/user-manifold-plane-wiggle-fix
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User manifold plane wiggle fix
2017-11-13 08:59:40 -07:00
a97553a92e
Merge pull request #709 from abbatux/patch-1
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Update pair_smd_tlsph.cpp
2017-11-13 08:58:29 -07:00
2e40c00995
add option to the print command to also print to the global universe screen and logfile
2017-11-07 10:00:57 -05:00
e337db4059
Replicate bbox from Chris Knight
2017-11-06 11:31:43 -07:00
0f971bf07c
print name of unknown or incorrect variable in error message
2017-11-06 10:41:32 -05:00
5a8c5eb479
provide last input command line with error->one() output
2017-11-06 10:41:01 -05:00
b34000a5e1
make *_gpu_reinit() functions consistent in returning void. correct prototypes in src/GPU, too.
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this supersedes and closes #719
2017-11-04 02:49:22 -04:00
f4d0aa3393
correct cut-n-paste bug reported by Massimo Pica Ciamarra on lammps-users
2017-10-27 11:25:57 -04:00
99a6c6edb4
Fixed a typo in manifold plane wiggle.
2017-10-26 12:33:16 -04:00
a26ffc7ff7
Reset plane wiggle in master.
2017-10-26 12:32:30 -04:00
b002e071e7
Reset some files back to upstream.
2017-10-26 12:31:30 -04:00
e79cd6c62c
Moved some stuff around.
2017-10-26 12:25:55 -04:00
41c25877e8
Update smd_material_models.cpp
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The pressure pFinal using ShockEOS() was of the wrong sign when Gamma = 0.
2017-10-24 11:04:11 +11:00
39df9f5d94
patch 23Oct17
2017-10-23 16:07:21 -06:00
0148c2ac81
updated neighbor list history processing for USER-OMP
2017-10-23 14:12:19 -04:00
253a17b6d0
Update pair_smd_tlsph.cpp
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Correction of a typo in the computation of LAME_LAMBDA.
2017-10-23 12:45:58 +11:00
ce78f6943d
Merge pull request #705 from akohlmey/fix_rigid_bugfix
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fix segfault bug in fix rigid/small found by regression testing
2017-10-20 17:01:50 -06:00
998aedc6c1
Merge pull request #670 from vishalkenchan/pair_style/coul_wolf_cs
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add coul/wolf/cs and born/coul/wolf/cs pair styles for CORESHELL package
2017-10-20 16:09:33 -06:00
0a02c3c78c
fix segfault bug for in fix rigid/small found by regression testing
2017-10-20 16:56:06 -04:00
aaf5e87c84
Merge pull request #703 from akohlmey/custom-rigid-body-generation
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Allow rigid body generation from custom properties
2017-10-20 14:08:15 -06:00
2d0f5e277c
Merge pull request #704 from akohlmey/bond-gromos-bugfix
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Compute energy correctly for bond style gromos
2017-10-20 14:06:35 -06:00
6b34a30528
compute energy correctly for bond style gromos
2017-10-20 14:53:22 -04:00
961b976374
add/correct code to define rigid bodies with atomstyle/atomfile variables and via custom per-atom properties
2017-10-20 13:56:09 -04:00
f479f02589
Fix a Colvars error that was hidden by the previous segfault
2017-10-20 13:41:31 -04:00
e284545c5b
added some documentation and reference example
2017-10-20 12:03:22 +02:00
71c4edda51
add coul/wolf/cs and born/coul/wolf/cs pair styles for CORESHELL package
2017-10-19 13:21:13 +02:00
281b1dc375
small updates to recently added docs and rename of an example dir
2017-10-18 14:56:47 -06:00
e93f8f8889
Merge pull request #671 from danicholson/user-uef
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USER-UEF package for extensional flow
2017-10-18 13:38:56 -06:00
35f2cfa0bf
Merge pull request #669 from urpedersen/master
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fix rhok - biasing long-range order
2017-10-18 13:31:15 -06:00
e44196c011
Merge pull request #694 from akohlmey/bond-gromos
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Add gromos bond style
2017-10-18 13:27:15 -06:00
2fe1d1b904
Merge pull request #697 from andeplane/fix_heat_bug
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Avoid checking region when not specified
2017-10-18 13:26:19 -06:00
b1b4a52b14
Merge pull request #695 from timattox/USER-DPD_small_updates
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USER-DPD small updates
2017-10-18 13:25:48 -06:00
382de50341
Merge pull request #696 from wmbrownIntel/intel-update-oct17
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Bug fix for unexpected case where a Intel bonded style is specified but there are no types
2017-10-18 13:25:07 -06:00
7dfc6b7eab
Merge pull request #688 from lammps/history
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refactoring of neighbor history
2017-10-18 13:24:36 -06:00
19eb5d3897
Avoid checking region when not specified
2017-10-18 18:05:34 +02:00
17c17ac409
update multi-threaded neighbor list build for neighbor list refactor
2017-10-18 11:25:15 -04:00
39ededd46c
update respa/omp integrator style for neighbor list refactor
2017-10-18 11:24:44 -04:00
