a858c07e8a
add unit tests for empty id, invalid timespecs, and merge sort
2021-04-04 21:51:48 -04:00
67d4302fc7
add tests for tokenizer skip() function and throwing an exception
2021-04-04 21:51:06 -04:00
1e7e930d55
generalize match to fit all rigid/small derived fixes
2021-04-04 21:14:40 -04:00
36c6410fd8
make skip() function argument optional and default to 1
2021-04-04 21:14:12 -04:00
d1b6aaa3f3
plugins also have a .so suffix on MacOS (unlike shared libs)
2021-04-04 20:57:29 -04:00
5e0b017d30
update information about adding unit tests to reflect recent changes
2021-04-04 20:51:58 -04:00
b2e9ffa673
add missing entry to standard packages list
2021-04-03 11:15:00 -04:00
678302bfcb
avoid a floating point exception in RanMars::rayleigh() from taking log(0)
2021-04-02 22:08:39 -04:00
9da49d9c6f
Merge pull request #2685 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-04-02 19:42:04 -04:00
66e885b6e5
Merge branch 'master' into collected-small-changes
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# Conflicts:
# src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
# src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
2021-04-02 17:57:54 -04:00
b976c2d13c
Merge pull request #2679 from akohlmey/more-unittests
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Expand unit tests
2021-04-02 17:51:29 -04:00
1c43b4a4c3
Merge branch 'fix_ave_chunk_cdof_bug' into collected-small-changes
2021-04-02 17:50:33 -04:00
90ab63f9ad
Merge branch 'master' into collected-small-changes
2021-04-02 17:49:27 -04:00
2c00136f22
used correct suffix when installing plugin binaries for testing
2021-04-02 17:49:15 -04:00
abfe8bab59
fix uninitialized memory access issues. consolidate enumerators.
2021-04-02 17:32:29 -04:00
2a10b5ba69
fix bug causing segfaults
2021-04-02 17:21:34 -04:00
af6452065f
correct URL to XTC file format docs on the gromacs homepage
2021-04-02 16:48:13 -04:00
7d85461e97
Prevent compilation from breaking with Python 2
2021-04-02 16:32:25 -04:00
79a413aeea
replace calls to sqrt() in constant initializers with precomputed numbers.
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this also moves those arrays into a separate file and out of the header
2021-04-02 16:15:28 -04:00
7995fd8923
Merge pull request #2689 from bhanudaysharma/patch-1
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Update units.rst (documentation for units commands)
2021-04-02 16:09:56 -04:00
c62b1b1050
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-04-02 16:08:51 -04:00
c4f59764d4
reformat pair_coeff section that got misformatted as string
2021-04-02 15:28:09 -04:00
e613da98d6
Merge pull request #2650 from akohlmey/plugin-loader
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New PLUGIN package with a LAMMPS plugin loader command
2021-04-02 15:08:44 -04:00
d24f74b582
add stop on file example to fix halt docs
2021-04-02 12:31:46 -04:00
887eb40ad4
fix crash when requesting verbose output.
2021-04-02 12:07:59 -04:00
2dfafe4adb
add is_file() special variable function and unit tests for it
2021-04-02 12:07:43 -04:00
c3eb52f46a
add force tests for USER-YAFF pair styles
2021-04-01 12:43:24 -04:00
994ee59fd5
correct single() functions for USER-YAFF pair styles to be consistent with compute()
2021-04-01 12:42:48 -04:00
b5ef98cc22
consolidate the documentation for lj/switch3/coulgauss/long and mm3/switch3/coulgauss/long into a single file
2021-04-01 12:42:07 -04:00
9ac246011e
remove flags and setup for multi-cutoff r-RESPA support which is missing
2021-04-01 12:14:40 -04:00
e7422a6bf7
silence compiler warnings
2021-04-01 11:28:18 -04:00
3668ce1374
Merge branch 'master' into more-unittests
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# Conflicts:
# unittest/testing/core.h
2021-04-01 11:11:18 -04:00
0b60650c1b
Merge branch 'master' into collected-small-changes
2021-04-01 10:11:59 -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
d72b390c41
correct check for box changing fixes
2021-04-01 08:48:39 -04:00
f48af95d49
update gcmc example to use fix rigid/small
2021-04-01 08:23:10 -04:00
bed57e02f7
avoiding static variable
2021-03-31 16:18:05 -04:00
7699fb3708
generalize some checks in fix rigid and rigid/small
2021-03-31 15:55:31 -04:00
c53f2d4629
correct USER-OMP respa/omp check
2021-03-31 14:55:07 -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
0bde6c82a3
remove newton bond off check again
2021-03-31 14:40:54 -04:00
e1cf6a312f
Corrected error message
2021-03-31 18:56:50 +01:00
7092a7769c
Update units.rst
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In LJ units, the conversion formula between rho and rho* should be corrected to
\rho^* = \rho \frac{\sigma^{dim}}{m}
2021-03-31 06:44:52 +05:30
