9159a43d5d
Merge pull request #1737 from akohlmey/next_patch_release
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Step version string for next patch release
2019-10-30 17:47:10 -04:00
fed1a72bb5
Merge pull request #1569 from JunChiehWang/random_deposit
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throw away random numbers to avoid unexpected correlations
2019-10-30 16:55:45 -04:00
224ea41838
Merge pull request #1751 from akohlmey/user-vtk-bugfix
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USER-VTK bug fix
2019-10-30 16:54:54 -04:00
5b2301c2b5
whitespace cleanup to re-trigger jenkins
2019-10-30 16:28:05 -04:00
28483c085a
Merge pull request #1746 from wmbrownIntel/gayberne-fix
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Bug fix for gay-berne potential when mu != 1.0.
2019-10-30 14:00:33 -04:00
2f9f4557fe
Merge pull request #1750 from rbberger/fix_pour_bugfix
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Bugfix for fix pour and PBC
2019-10-30 14:00:22 -04:00
3af7ce17f4
don't segfault if some derived class deletes the list of user format strings
2019-10-30 13:53:09 -04:00
a35279a0cc
don't delete arrays the base class expects to be present
2019-10-30 13:52:22 -04:00
3e2b572efd
Fix special case for outside check in fix pour
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If the range between lo and hi is bigger than the extent in that dimension, in
the periodic case the value will always be inside.
2019-10-30 12:01:38 -04:00
4a0495aefc
Fixes issue #1695
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There was a logic error in the outside() function used by fix pour.
The previous implementation was essentially doing this:
outside = outside_pbc_range || outside_regular_range
It should have been:
outside = outside_pbc_range && outside_regular_range
2019-10-29 17:09:29 -04:00
1962bc00eb
revert changes that would undo parts of PR #1731
2019-10-28 15:41:02 -04:00
98fc1deb6a
fix typo in C++11 non-compliance pre-processor error message
2019-10-28 14:03:49 -04:00
67b174701e
Merge pull request #1744 from akohlmey/collected-small-fixes
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Collected small fixes for next patch release
2019-10-28 12:17:35 -04:00
fe5d62c82d
whitespace cleanup
2019-10-28 09:08:33 -04:00
c7900cee55
partial2 is never initialized changing code to be like ewald/dipole instead
2019-10-28 09:06:03 -04:00
a0d74ca2ae
Bug fix for gay-berne potential when mu != 1.0.
2019-10-27 22:31:00 -07:00
b3dbf7925a
print warning when GPU pair style increases the communication cutoff
2019-10-26 05:15:58 -04:00
9a7caebf57
fix c-syntax in python error.
2019-10-26 05:14:55 -04:00
b631362137
Merge pull request #1735 from ndtrung81/gpu-mem-leak-init
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Gpu mem leak with init invoked multiple times
2019-10-25 17:08:21 -04:00
c5b7b9649f
Merge pull request #1742 from athomps/python-extract-compute-bug
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Fixes bug in extract_compute() python method
2019-10-25 17:07:01 -04:00
f21b059cd4
fix another bug in extract_compute() method of LAMMPS python module
2019-10-25 16:16:39 -04:00
873e01424e
Merge pull request #1721 from akohlmey/fix-compiler-warnings
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Reduce compiler warnings and try to correct problems flagged by them and a few others
2019-10-25 16:01:24 -04:00
f7a6edd5f9
fix typos
2019-10-25 15:32:12 -04:00
5f39771f28
use fdotf consistently and not fdotfloc.
2019-10-25 15:24:17 -04:00
9588de08e3
not using fdofloc, so store results in fdotf
2019-10-25 15:22:39 -04:00
a54f191c2a
revert changes to force tolerance computations
2019-10-25 15:06:19 -04:00
22288e06b7
Merge branch 'master' into fix-compiler-warnings
2019-10-25 14:07:50 -04:00
33b14891ab
Merge pull request #1730 from ohenrich/user-cgdna
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USER-CGDNA quasi-unique base pairing
2019-10-25 13:45:29 -04:00
9ecbaf0407
Merge pull request #1732 from wmbrownIntel/doc-gayberne-update
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Fixing Gay-Berne "extra" documentation to define epsilon parameters c…
2019-10-25 13:43:40 -04:00
d805c7db33
Merge pull request #1733 from wmbrownIntel/intel-cpp11-make
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Adding -std=c++11 specifier to Intel Makefiles
2019-10-25 13:43:26 -04:00
3d7881b3d7
Merge pull request #1734 from jrgissing/arrhenius_constraint
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Bond/react: Arrhenius constraint
2019-10-25 13:42:28 -04:00
6282f9aa58
Merge pull request #1731 from akohlmey/safe-fread-calls
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Replace calls to fread() with a "safe" version
2019-10-25 12:41:41 -04:00
8f8bcf5f7b
Fixes bug in extract_compute() python method
2019-10-24 16:17:32 -06:00
634c0537a1
Merge pull request #1738 from akohlmey/singularity-update
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Update singularity definition files in tools folder
2019-10-23 00:19:52 +02:00
648799ef5e
Add PowerTools repo for CentOS8 Singularity definition
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Some packages were moved into a PowerTools repo in RHEL8/CentOS8.
2019-10-22 11:22:34 -04:00
cac57ec7e0
Move release date ahead by another week to 30 October 2019
2019-10-22 16:48:39 +02:00
054766a380
include info about ready-to-use images uploaded to the singularity library
2019-10-21 14:54:30 +02:00
5200d60dd3
update singularity definition files
2019-10-21 11:29:08 +02:00
57da9d177f
step version string for next patch release
2019-10-21 04:02:08 -04:00
e7cb2f4cac
put back overly eager deleted code that is used without -DNDEBUG
2019-10-21 03:25:21 -04:00
b4b071ee60
modernize fortran code in eam_database to replace features no longer allowed in fortran 2018
2019-10-21 03:12:17 -04:00
08b55c4ca5
silence compiler warning
2019-10-20 19:00:54 -04:00
c144b1af71
fix typos
2019-10-20 18:42:22 -04:00
6767fa5604
update supported plumed library to version 2.5.3
2019-10-20 16:27:32 -04:00
67512f8afc
remove bogus POEMS header files from AtC lib folder
2019-10-20 16:13:03 -04:00
e44402326f
doc typo
2019-10-20 13:21:20 -06:00
b705525734
resolve unused parameter warnings in USER-ATC package
2019-10-20 13:36:06 -04:00
86f644979c
Updated pppm
2019-10-20 00:18:28 -05:00
a69bd0405a
add lowercase 'arrhenius' keyword to spellcheck
2019-10-19 23:09:10 -06:00
dfbee32575
Fixing issues with growing memory allocation with multiple init calls
2019-10-19 23:35:52 -05:00
