d08d6b5fb0
Merge pull request #1623 from akohlmey/next-version
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Step version string for stable release
2019-08-06 11:17:40 -04:00
db621fc897
Merge pull request #1622 from akohlmey/fix-ave-histo-bugfix
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fix inconsistent enumerator bug in fix ave/histo vs fix ave/histo/weight
2019-08-06 10:54:49 -04:00
c820c92225
Merge pull request #1620 from lammps/replicate
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fix formatting and augment explanation for bbox option
2019-08-06 10:12:19 -04:00
59046e7444
step version number for stable release
2019-08-06 08:52:54 -04:00
4a55e9dd0c
fix inconsistent enumerator bug in fix ave/histo vs fix ave/histo/weight
2019-08-06 07:28:00 -04:00
2d64323354
fix formatting and augment explanation for bbox option
2019-08-05 17:21:11 -06:00
25b504d4fd
Merge pull request #1615 from akohlmey/next_version
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Step version string for stable release
2019-08-05 19:13:17 -04:00
34cc7ed5b1
Merge pull request #1619 from ellio167/kim-doc-update
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Update kim query url in docs
2019-08-05 17:39:40 -04:00
3ef93d6e1b
cannot forced enable FFMpeg and gzip on windows yet.
2019-08-05 16:59:18 -04:00
2092b2c010
Step version string for stable release
2019-08-05 16:58:26 -04:00
16bf916dd0
Merge pull request #1616 from akohlmey/fixes-for-stable
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Collected small fixes for stable release
2019-08-05 16:48:50 -04:00
3a4bce1e52
Merge pull request #1617 from rbberger/cmake_docs_additions
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Mention LAMMPS_LIB_SUFFIX in docs
2019-08-05 16:36:48 -04:00
0bd5704107
Merge pull request #1618 from giacomofiorin/colvars-update
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Bugfix for Colvars library (update to version 2019-08-05)
2019-08-05 16:36:16 -04:00
e39b85b62f
Update kim query url in docs
2019-08-05 15:23:57 -05:00
97501f0946
Fix typo
2019-08-05 14:59:40 -04:00
51ba9bd520
Bugfix for Colvars library (update to version 2019-08-05)
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Bugfix for group2CenterOnly (coordNum option):
https://github.com/Colvars/colvars/pull/278
2019-08-05 14:14:33 -04:00
f2757eaf41
Mention LAMMPS_LIB_SUFFIX in docs
2019-08-05 14:00:56 -04:00
096c225594
Merge pull request #1613 from rbberger/cmake_docs_update
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Update CMake documentation
2019-08-04 18:32:11 -04:00
58d27403f1
CMake tweaks to improve building LAMMPS for windows with mingw on Linux
2019-08-04 18:28:26 -04:00
b65ae605e5
Added one-liner for HTML-only docs in Build.txt
2019-08-03 15:17:18 -04:00
d82ae64d16
minor tweak for consistency
2019-08-03 11:16:55 -04:00
5b3423c60e
tweaks for Linux to Windows cross-compilation
2019-08-03 11:16:14 -04:00
faefcc776a
sched_getaffinity() is a Linux specific system call. add preprocessor guards
2019-08-03 10:38:41 -04:00
0774e92ece
use KIM-API 2.1.2 consistently with CMake and conventional build system
2019-08-03 06:40:31 -04:00
91fdd98fbc
restore accidentally deleted text
2019-08-02 18:44:40 -04:00
bd87b67232
Update false_positives.txt
2019-08-02 17:35:26 -04:00
eb7fa1b6cb
Update CMake documentation
2019-08-02 17:04:59 -04:00
aff5f06e8f
Merge pull request #1612 from akohlmey/new_version
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Step version string for next patch release
2019-08-02 14:27:13 -04:00
bd3ffe1321
Merge pull request #1603 from eagunn/iss1572clean
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Iss1572clean: Clean fix for error handling, clarify data requirements for fix bocs input
2019-08-02 10:43:30 -04:00
11198e9d29
Merge pull request #1607 from giacomofiorin/colvars-update
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Update Colvars to version 2019-08-01
2019-08-02 10:43:13 -04:00
a857e7f790
Merge pull request #1608 from wmbrownIntel/intel-eam-eatom-fix
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Bug fix for eam/intel per-atom energy calculation.
2019-08-02 10:42:54 -04:00
9c691ddd0f
Merge pull request #1610 from wmbrownIntel/intel-ncache-alias-fix
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Bug fixes for use of uninitialized variable and strict-aliasing in USER-INTEL
2019-08-02 10:42:37 -04:00
828ddfd957
Merge pull request #1611 from evoyiatzis/patch-1
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small clean-up of fix.txt
2019-08-02 10:42:20 -04:00
7ba6b8a06a
Merge pull request #1604 from akohlmey/timeout-for-replica
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Add support for timeouts to temper commands and a few small fixes
2019-08-02 10:41:44 -04:00
d750cc02c0
Changed the code in the read_F_table function to conform to the "expected behavior" description in #1572 . Adopted a best-of-both-worlds approach, though, and processed the whole input file all the way through, emitting a message for each problem found, before issuing a final error message to stop processing. Updated doc to clarify requirement for uniform spacing of pressure correction points.
2019-08-02 08:46:04 -04:00
9ed43e55f0
add some more descriptions for fixes to list of style in fix command docs
2019-08-02 08:41:34 -04:00
8fd28cd78d
fix typo
2019-08-02 08:40:59 -04:00
b5f19b93c2
Step version string for next patch release
2019-08-02 05:15:29 -04:00
5076f1a36c
small clean-up of fix.txt
2019-08-02 10:55:18 +02:00
f61cd68ca4
add missing parenthesis
2019-08-01 20:43:33 -04:00
5b4b418289
use check_language() instead of enable_language() to get fortran compiler name
2019-08-01 18:24:14 -04:00
8df7f51470
Merge branch 'master' into timeout-for-replica
2019-08-01 16:56:49 -04:00
f9e34825f0
workaround for xcode oddity with compiling voro++
2019-08-01 16:42:52 -04:00
52e2db44a1
Update Colvars to version 2019-08-01
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One new feature (geometric path variables) and bugfixes.
Minimize occurrence of file-read errors in multiple-walker metadynamics
https://github.com/Colvars/colvars/pull/276
Better error messages for RMSD
https://github.com/Colvars/colvars/pull/272
Ensemble-biased metadynamics documentation
https://github.com/Colvars/colvars/pull/261
Fix bug on multiple walkers metadynamics, pmf included twice
https://github.com/Colvars/colvars/pull/259
Implementation of the geometric path collective variables (C++11-only feature)
https://github.com/Colvars/colvars/pull/249
2019-08-01 15:15:58 -04:00
de366c27e2
Merge pull request #1606 from oywg11/fix-ILP-bug
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Fix a communication bug of potential #839
2019-08-01 15:01:13 -04:00
5fd323fe32
simplify example folder for ilp/graphene/hbn potential
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- flatten directory structure
- remove CPU time and reduce excess precision from output
- delete redundant and unused files
- regenerate reference outputs
2019-08-01 14:24:47 -04:00
64b682b9f9
library compilation fix for clang with exceptions and -DLAMMPS_BIGBIG
2019-08-01 13:40:50 -04:00
083841ab2a
another compilation fix
2019-08-01 13:34:05 -04:00
fa6a990536
reduce output precision to default and don't output per-step cpu time
2019-08-01 13:31:52 -04:00
73d2b824bd
fix compilation issue of library.cpp with exceptions enabled
2019-08-01 13:31:13 -04:00
