5e9d257ec2
patch 17Jan18
2018-01-17 13:00:48 -07:00
e1e6825eb2
Merge pull request #776 from numericalfreedom/lammps-tools-doxygen
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Small character corrections to the file Developer.dox.lammps
2018-01-17 07:34:18 -07:00
88a2f9fcc6
Merge pull request #775 from wmbrownIntel/user-intel-2018u1
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USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2…
2018-01-17 07:34:08 -07:00
480d7dd6ce
Merge pull request #774 from lammps/neigh-tweak
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small changes to recent PR to standardize with other npair styles
2018-01-17 07:33:46 -07:00
9b12984378
Small correction in image caption in Developer.dox.lammps
2018-01-17 14:46:44 +01:00
8d29f64236
Small character corrections to the file Developer.dox.lammps
2018-01-17 14:05:30 +01:00
1b91c0eab0
fix typo in docs resulting in broken link
2018-01-16 21:01:25 -05:00
0c8af0704e
Tweak to npair_halffull_newtoff.cpp
2018-01-16 16:43:25 -07:00
f1901237be
small changes to recent PR to standardize with other npair styles
2018-01-16 15:49:16 -07:00
0cd864134d
Merge pull request #765 from stanmoore1/halffull_ghost
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Add ghost option to npair_halffull
2018-01-16 15:39:07 -07:00
bf48f3e240
Merge pull request #758 from mkanski/ci-ReaxFF
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Modification of ReaxFF
2018-01-16 13:04:20 -07:00
23dda3d51b
Merge pull request #770 from numericalfreedom/lammps-tools-doxygen
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Tools for LAMMPS documentation for developers with the "doxygen" documentation platform
2018-01-16 13:02:10 -07:00
5d254855eb
Merge pull request #772 from akohlmey/improved-variable-error-reporting
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More improved variable error reporting
2018-01-16 13:00:42 -07:00
9a70f2d182
Merge pull request #773 from lammps/couple-simple
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update of COUPLE/simple examples
2018-01-16 12:59:51 -07:00
b95cf658c7
remove faulty line of code, left in by accident
2018-01-16 14:10:46 -05:00
709ce8a230
Merge branch 'neigh-identical-check' into couple-simple
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# Conflicts:
# src/create_bonds.cpp
# src/delete_atoms.cpp
2018-01-16 14:09:21 -05:00
2ad823ffd4
correct check for identical requests
2018-01-16 14:08:18 -05:00
4c0cd5f1ad
add short bond cutoff warning also to USER-OMP
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This implements the warning about a total cutoff shorter than 2x bond cutoff also to the USER-OMP variant of reax/c
2018-01-16 13:50:49 -05:00
8d37c89cb6
different bug fix for create_bonds, delete_atoms neigh list issue
2018-01-16 11:32:37 -07:00
21ff4407ab
update of COUPLE/simple examples
2018-01-16 10:48:38 -07:00
f2c0c4a7d1
Merge branch 'lammps-tools-doxygen' of https://github.com/numericalfreedom/lammps into lammps-tools-doxygen
2018-01-16 18:39:08 +01:00
1640066132
Merge remote-tracking branch 'lammps-origin/master' into lammps-tools-doxygen
2018-01-16 18:38:12 +01:00
3b1ec14a68
add a warning if the bonded cutoff is large
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This should print a warning when 2x the bonded interaction cutoff list larger then other cutoffs, as was the setting before the performance optimization with the change in 2690075405
2018-01-16 12:01:47 -05:00
01cfb710ff
propagate printing variable name with error deeper into the code
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this now covers a large set of cases where the variable name can be printed.
it also is complete for the current code, since no more default arguments are required
2018-01-16 11:31:20 -05:00
3de39c70c1
print variable name with errors only for known variables.
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this makes errors for "anonymous" evaluations (if statement, immediate variables) less confusing.
2018-01-16 11:29:48 -05:00
86ed55599d
The bash shell script doxygen.sh has been revised.
2018-01-16 17:28:58 +01:00
e798cdf31f
Merge pull request #771 from stanmoore1/reax_example
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Add ReaxFF Example
2018-01-16 09:05:36 -07:00
97dd812647
Merge pull request #769 from rbberger/cmake_compilation_fixes
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CMake compilation fixes
2018-01-16 09:04:04 -07:00
e07a6d1e34
Merge pull request #768 from akohlmey/collected-doc-fixes
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collected documentation fixes
2018-01-16 09:03:45 -07:00
6e37272c9d
Merge pull request #764 from akohlmey/improved-variable-error-reporting
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Improved error messages when defining or evaluating variables
2018-01-16 09:02:20 -07:00
6bd6e62767
Merge pull request #763 from stanmoore1/kk_neighlist
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Enhance Kokkos Neighbor lists
2018-01-16 09:01:15 -07:00
57dd6c78c1
Merge pull request #761 from stanmoore1/kk_snap
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Kokkos version of Pair SNAP and ZBL
2018-01-16 09:00:52 -07:00
9e413bf57a
Merge pull request #760 from akohlmey/info-coeffs
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New "coeffs" keyword added to "info" command
2018-01-16 09:00:34 -07:00
b374813104
Add reax example
2018-01-16 08:50:30 -07:00
07ddb5e62c
USER-INTEL: Adding compiler flag and small fix to tersoff/intel for 2018u1 compilers.
2018-01-15 23:54:48 -08:00
72b479d42e
Add missing return value in pair_snap_kokkos
2018-01-15 11:01:07 -07:00
c8b5d83cc7
mention tool/doxygen folder in tools section and refer to README file
2018-01-15 10:43:30 -05:00
a5998179bf
Fix issues with Kokkos skip lists
2018-01-15 08:23:39 -07:00
26d6f6d1f1
Tools for LAMMPS documentation with the "doxygen" documentation platform
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are provided.
New directory: tools/doxygen
New file: tools/doxygen/Developer.dox.lammps
New file: tools/doxygen/Doxyfile.lammps
New file: tools/doxygen/doxygen.sh
New file: tools/doxygen/README
The Developer.dox.lammps file contains a slightly revised version of the
Developer.pdf file adopted to the LAMMPS "doxygen" documentation.
The Doxyfile.lammps file is a first proposal for a LAMMPS "doxygen"
documentation flavor and can be adjusted to specific requirements.
The "doxygen.sh" shell script generates the LAMMPS "doxygen"
documentation.
Detailed instructions can be found in the README file.
2018-01-15 15:42:31 +01:00
f37f4f0041
support more cases where the variable name is reported on errors
2018-01-14 17:56:03 -05:00
d2983caad4
CMake: limit visibility of COLVARS lepton library headers
2018-01-14 18:01:19 +01:00
2b7c233791
Simplify change to CMake build for USER-COLVARS
2018-01-14 08:44:50 +01:00
9e35e76b8c
Fix issues in Kokkos npair_halffull and npair_skip
2018-01-13 21:32:59 -07:00
7a78875911
Fix issues in Kokkos pair snap and zbl
2018-01-13 21:31:11 -07:00
1cfc3118cc
CMake: remove BUILD_SHARED_LIBS requirement from PYTHON package
2018-01-13 22:17:23 +01:00
23e8fb0542
Update CMake build for USER-COLVARS
2018-01-13 21:57:24 +01:00
72eb2dab52
Add missing math.h header
2018-01-13 20:41:05 +01:00
f6075c9d2c
One last tweak to npair_halffull_newtoff.cpp
2018-01-12 16:12:57 -07:00
24f1889b02
Only include ghosts for newton off, since this style exists as a standalone build, but the newton on method doesn't
2018-01-12 16:10:42 -07:00
dea8d592da
Optimize npair_halffull styles; the number of i atoms, whether owned or ghost, must match between the child half list and parent full list
2018-01-12 15:51:54 -07:00
