0774e92ece
use KIM-API 2.1.2 consistently with CMake and conventional build system
2019-08-03 06:40:31 -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
e17e6bb45d
Merge pull request #1605 from akohlmey/fix-compilation-errors
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Fix some compilation errors
2019-08-01 11:24:30 -04:00
2fe4a6490c
restore include file cleanup changes
2019-08-01 11:20:06 -04:00
5fe457667e
restore showing references to potential files without pathnames
2019-08-01 11:19:39 -04:00
02511a0ae5
Merge branch 'fix-compilation-errors' of https://github.com/akohlmey/lammps into fix-ILP-bug
2019-08-01 17:40:01 +03:00
76bac4cedc
Fix communication bug of ILP
2019-08-01 16:39:42 +03:00
8f5cd8661f
Fix communication bug of ILP
2019-08-01 16:38:19 +03:00
e57c3c04d0
Bug fixes for use of uninitialized variable and strict-aliasing in USER-INTEL.
2019-08-01 05:32:18 -07:00
c967c09561
correct compilation error with exceptions enabled in main.cpp
2019-08-01 08:14:27 -04:00
a6bd86eb77
make USER-OMP code compatible with pre-c++ 11 compilers again
2019-08-01 08:14:03 -04:00
e3c91626c8
need to include update.h when exceptions are enabled
2019-08-01 07:07:21 -04:00
2a74832a1e
protect MPI library version detection from incompatible MPI libraries
2019-08-01 07:04:24 -04:00
86e3740fb3
use more common syntax for CPP's "defined" keyword
2019-08-01 07:03:51 -04:00
892e4759df
protect Spectrum MPI detection from failing to compile with MPI libraries implementing MPI version 2 or 1
2019-08-01 07:02:55 -04:00
207976f4e9
avoid abort when timeout appears in temper commands
2019-08-01 06:11:05 -04:00
074ae06b36
Bug fix for eam/intel per-atom energy calculation.
2019-08-01 02:19:49 -07:00
75c1e28566
fix typo
2019-07-31 23:28:57 -04:00
58404946db
add timer timeout support to temper commands
2019-07-31 23:26:13 -04:00
d09ca91627
Merge pull request #1599 from rbberger/collected-small-changes
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Collected small changes
2019-07-31 19:13:41 -04:00
e89cedbd99
Merge pull request #1601 from akohlmey/cmake-list-portability
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Improve compatibility to older CMake versions when building/installing LAMMPS library and headers
2019-07-31 12:19:41 -04:00
4011f6650d
first step of adding timeout support to temper commands
2019-07-31 05:05:17 -04:00
0fa9cd5004
use utils::strmatch to simplify checks for compatible thermostat/barostat fixes
2019-07-31 05:03:59 -04:00
3cc8508795
Add missing definition of NULL in USER-PTM header
2019-07-31 03:22:22 -04:00
da3b91a744
Remove not existing files from USER-PHONON Install.sh
2019-07-31 03:11:44 -04:00
bc79412203
list(TRANSFORM ...) is not portable to older versions of cmake. work around it.
2019-07-30 22:54:02 -04:00
8803183b8b
Merge pull request #1593 from akohlmey/next_version
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Step version string for next patch release
2019-07-30 22:25:26 -04:00
11a3fd6ce4
Merge pull request #1556 from lammps/bug-maxexchange
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more robust version of atom exchange size
2019-07-30 17:09:18 -04:00
