85a5698c1b
add find method to neighbor list wrapper classes
2021-04-02 21:41:08 -04:00
7e70def4cc
fix errors/typos in manual
2021-04-02 21:00:42 -04:00
c74bb9b56b
add more unit tests for neighbor list access
2021-04-02 21:00:26 -04:00
51212e62d9
correct/update docs and parameter names for finding neighbor lists
2021-04-02 19:55:53 -04:00
5583901b2c
should not set neighbor list request id to non-zero when just requesting a single neighbor list
2021-04-02 13:51:42 -04:00
43735fd3f5
update neighbor list library interface to use ID field in neighbor list to uniquely identify lists
2021-04-02 13:50:50 -04:00
366b49c581
copy NeighRequest::id to NeighList::id so we can identify them when a style has multiple requests
2021-04-02 12:14:34 -04:00
21c934d2cd
Merge pull request #2682 from rbberger/python_unittests
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Python package unit tests
2021-04-01 10:11:26 -04:00
f2a28dea4e
Merge pull request #2686 from ProfessorMiller/master
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Better handling of incorrect boundary conditions for KIM models with Coulomb interactions
2021-04-01 10:11:08 -04:00
52e5f1e962
Merge pull request #2690 from ohenrich/user-cgdna
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USER-CGDNA: Corrected error message
2021-04-01 09:54:45 -04:00
b5d2f5f2b2
address whitespace issues
2021-04-01 09:45:01 -04:00
e0aec1b5d9
remove obsoleted comment
2021-04-01 09:39:17 -04:00
f867e69290
include new split_lines() function in Developer docs
2021-04-01 09:35:52 -04:00
c9652f3aa6
update documentation for the extract_global() method of the lammps.lammps class
2021-04-01 09:31:54 -04:00
eeaa221ee7
Merge pull request #2691 from wmbrownIntel/gpu_cudpp_fix
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Fixing bug with GPU neighboring when using builds supporting CUDPP.
2021-04-01 09:21:18 -04:00
bed57e02f7
avoiding static variable
2021-03-31 16:18:05 -04:00
9e412bb7a6
Fixing bug with GPU neighboring when using builds supporting CUDPP.
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...introduced in Feb 2021 GPU package update. Manifests when GPU library is built with -DUSE_CUDPP and -DLAL_USE_OLD_NEIGHBOR (latter forced with CUDA 11.2).
2021-03-31 11:42:39 -07:00
e1cf6a312f
Corrected error message
2021-03-31 18:56:50 +01:00
2b5af8894e
Merge branch 'master' of git://github.com/lammps/lammps
2021-03-30 11:36:23 -04:00
24d9d6d17d
update to kim_interactions to correctly handle incorrect combinations of periodic and f/s boundary conditions when the SM has to choose between kspace or real space coulomb calculations. This version treats "p p p" in kspace, "f f f" or "s s s" in realspace, and "p p f" with kspace-slab. all others are sent to kspace-slab and then caught there as an error.
2021-03-30 11:27:39 -04:00
180d2895c4
Merge pull request #2678 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-03-29 14:05:08 -04:00
dbc30f9c19
Merge pull request #2683 from akohlmey/pair-map-refactor
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Refactor element to type mapping code in pair styles
2021-03-29 12:15:02 -04:00
1e3f1c584c
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 08:12:37 -04:00
806f4e73ed
make dihedral style table/cut a derived class from table and remove redundant code
2021-03-29 07:32:43 -04:00
e481eb1154
simplify by using utils::strdup() fmt::format() and reorder includes
2021-03-29 07:29:14 -04:00
b32570c15e
simplify by using utils::strdup() and reorder includes
2021-03-28 22:22:13 -04:00
31726f56e6
refactor group2ndx and ndx2group commands to use fmtlib, tokenizer and utils
2021-03-28 14:48:39 -04:00
dfb18caf5a
simplify using utils::strdup(), update order of include files
2021-03-27 16:25:55 -04:00
436be824e1
use std:: namespace for STL containers
2021-03-27 12:10:40 -04:00
0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
35abca1b40
we should include <strings.h> when using strcasecmp()
2021-03-27 11:18:59 -04:00
e85f945d8e
fix typos
2021-03-26 23:12:29 -04:00
756d935d06
use std:: namespace for STL containers
2021-03-25 21:13:24 -04:00
029db1413e
Add missing verbose after merge
2021-03-25 21:01:32 -04:00
439bc4bb8e
Merge remote-tracking branch 'origin/master' into python_unittests
2021-03-25 20:58:28 -04:00
cb25e4aa39
Add nve respa testcase for python/move
2021-03-25 20:34:25 -04:00
a193d9d429
fix several issues when using extract_global() from python exposed by tests
2021-03-25 20:34:25 -04:00
b8f02d759a
add support for extracting respa levels and timestep values
2021-03-25 20:34:25 -04:00
e0fdd2ad89
correct lammps.extract_global() method for returned arrays which are returned as list
2021-03-25 20:34:24 -04:00
53f32cea7e
simplify using utils::strdup()
2021-03-25 19:42:41 -04:00
2baafda517
simplify
2021-03-25 17:19:11 -04:00
2b34d88b71
fix bug
2021-03-25 17:19:03 -04:00
27e31c4b15
simplify
2021-03-25 14:49:49 -04:00
47b7653d4d
Merge pull request #2653 from rbberger/code_coverage
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Add tests to increase code coverage
2021-03-24 20:57:46 -04:00
3c41c12dbc
Add testcase for python/move
2021-03-24 18:58:46 -04:00
4fa5ce2dbc
Remove unnecessary import
2021-03-24 18:11:31 -04:00
b0bc0b9a2f
Use time.strptime instead of datetime.strptime
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Embedding the Python interpreter multiple times in the same process can
cause this issue due to import caching. https://bugs.python.org/issue27400
This seems to be avoidable by using the time module instead.
2021-03-24 17:54:13 -04:00
81e8676c7e
Prepare python/move unittest
2021-03-24 17:15:07 -04:00
45191e9f7c
Refactor and add fix python/invoke tests
2021-03-24 16:33:39 -04:00
b15502ddc8
Add utils::split_lines
2021-03-24 15:53:00 -04:00
