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
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
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
5fe457667e
restore showing references to potential files without pathnames
2019-08-01 11:19:39 -04:00
8f5cd8661f
Fix communication bug of ILP
2019-08-01 16:38:19 +03:00
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
d4503a05a4
mention that cstdlib is included in lmptype.h now, too.
2019-07-30 14:22:33 -04:00
2d93a713e2
Merge branch 'master' into collected-small-changes
2019-07-30 14:14:11 -04:00
8fa4efa08e
Merge pull request #1440 from ellio167/kim-simulator-models
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Develop native support for KIM simulator models
2019-07-30 10:53:58 -04:00
3eadfa15ef
Merge pull request #1512 from mkanski/rotate_molecules
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Extend support of "rotate" keyword to all styles of "create_atoms"
2019-07-30 10:53:37 -04:00
d1e8d7cbf8
Step version string for next patch release
2019-07-30 08:26:11 -04:00
3ee86470bb
correct documentation URL for PLUMED
2019-07-30 05:53:28 -04:00
d201d6c2d1
fix grammar error
2019-07-30 10:18:53 +02:00
88523fdd6e
Merge pull request #1529 from rupertnash/compute_momentum
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add compute momentum command
2019-07-29 22:51:29 -04:00
d2c4989dbf
Merge pull request #1583 from evoyiatzis/gyration_shape
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computing the eigenvalues of gyration tensor & shape parameters
2019-07-29 22:16:13 -04:00
edf64ed16c
Merge pull request #1511 from jdevemy/master
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Add keyword hybrid/pair for compute_pressure
2019-07-29 22:15:20 -04:00
9004ebc3fe
one more fixup for compatibility for old PDF build scheme
2019-07-29 21:11:13 -04:00
90c678849a
replace non-ascii characters with ASCII equivalents
2019-07-29 21:10:49 -04:00
9f276be0e5
fix up legacy doc building for final kim doc files
2019-07-29 20:48:47 -04:00
6833d6def6
Merge branch 'master' into kim-simulator-models
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# Resolved Conflicts:
# src/KIM/kim_query.cpp
# src/KIM/pair_kim.cpp
2019-07-29 20:43:10 -04:00
2e6850835f
Merge pull request #1542 from akohlmey/improve-include-consistency
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Improve Consistency of Include Statements (mostly complete)
2019-07-29 20:12:41 -04:00
7043b9f620
Merge pull request #1548 from jrgissing/bond/react-clarify-how-stabilization-works
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Bond/react clarify how stabilization works
2019-07-29 19:55:24 -04:00
d688624335
Merge pull request #1581 from akohlmey/comm-cutoff-with-bond
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Include bonds in communication cutoff estimate when no pair style is present or print warning, if cutoff may be too small.
2019-07-29 19:54:24 -04:00
191044ab94
Merge pull request #1588 from akohlmey/cmake-installation-folder-bugfix
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Fix bugs with CMake potentials and frc folder installation. Include base C++ headers for library install, too, so one can use the C++ interface as well.
2019-07-29 19:53:36 -04:00
0beb39c1af
fully integrate compute gyration/shape into doc build system
2019-07-29 16:14:29 -04:00
e0b20c4fd4
add false positive
2019-07-29 15:23:23 -04:00
6a1b61637b
provide some more details about 'make install' with CMake
2019-07-29 13:43:06 -04:00
2fba3d027a
fix small formatting issue
2019-07-28 14:44:47 -04:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
35cee904d7
Merge pull request #1580 from stanmoore1/kk_cuda_aware
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Fix CUDA-aware MPI issues with KOKKOS package
2019-07-26 15:17:49 -04:00
52e1755464
fix spelling errors and false positives
2019-07-25 21:20:42 -04:00
60dfa7daf8
doc spelling update
2019-07-25 18:31:40 -05:00
fe83e4de2e
revise logic and documentation of communication cutoff selection one more time
2019-07-25 16:00:01 -04:00
183d92cad7
update comm_modify documentation
2019-07-25 08:49:49 -04:00
18730e0f92
add documentation for the need to respecify coeff commands for bonded table styles
2019-07-25 08:15:18 -04:00
0be034ea46
Add files via upload
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txt file with the documentation of the new compute style
2019-07-25 11:03:41 +02:00
aec43304f4
Add files via upload
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tex file with the equations for the shape parameters
2019-07-25 11:02:51 +02:00
20843f7476
add documentation for warning added to comm styles
2019-07-24 14:52:07 -04:00
4760cf868d
Update docs to change GPU-direct to CUDA-aware MPI
2019-07-24 12:11:26 -06:00
3887a7f3d7
Updated KIM ID code for IFF SM
2019-07-24 12:07:38 -05:00
3bc4a07c74
Corrections to kim_query in example
2019-07-24 11:23:51 -05:00
72797b3063
Merge branch 'master' into improve-include-consistency
2019-07-22 13:31:03 -04:00
36ac47c2c6
Merge branch 'kim-simulator-models' of github.com:ellio167/lammps into kim-simulator-models
2019-07-22 10:55:30 -05:00
f5beb418e8
Put in KIM ID for IFF model in kim_commands usage examples
2019-07-22 10:54:53 -05:00
