1bf1cb150f
Updated credits
2017-07-05 18:26:32 +02:00
ff761d639a
Sync AIREBO USER-OMP implementation.
2017-07-05 15:29:40 +02:00
d2f7f4843a
AIREBO Fix Credits
2017-07-05 15:16:45 +02:00
7e42af18bc
Feature: AIREBO parametrize cutoff switching
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In #514 it has been raised that the switching function that
ensures a smooth transition to the cutoff is only correct if
cutlj = 3.0. This patch gives users an opportunity to configure
the switching function together with the cutoff by specifying
the start of the transition region. Behaviour in the default case
remaing unchanged.
This allows users to specify larger cutoffs than 3 (which used to
have no effect) and get correct cutoff behaviour for values less
then 3.
2017-07-05 15:11:58 +02:00
74d63c24fd
Fix AIREBO missing derivative in bondorderLJ
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This change replaces the bondorderLJ() function with code provided
by Github user CF17, which is based on the bondorder() code.
It could be fixed with a shorter patch [1], but layering fix upon
fix seems to be unwise in this case.
While the code at this point departs from following the Fortran
code closely, the reason is that the bug is present in the Fortran
code as well.
Instead, the new code follows closely the bondorder() code that
already exists, which should be easier to maintain in the future.
This patch makes the two functions consistent with each other,
and makes outside contributions easier.
Since it uses a different approach to compute its value, some
explanation of that reasoning has been added on top.
1: e8c5c662b2
2017-07-05 14:51:34 +02:00
769870cfc9
Proper spline coefficient calculation for AIREBO
2017-07-05 12:55:53 +02:00
d0a397d6cb
Merge pull request #559 from lammps/fortran3
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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:50:33 -06:00
f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
6fc0a94e87
Merge pull request #524 from martok/package-meamc
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Package USER-MEAMC
2017-07-03 12:30:01 -06:00
5c0c8bb4cd
Merge pull request #558 from lammps/intel
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memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 12:25:12 -06:00
9eeb97b039
Merge pull request #544 from akohlmey/tip4p-triclinic
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Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
2017-07-03 12:24:18 -06:00
9ca9b5e2ff
add authors tag to pull request template
2017-07-03 12:06:36 -04:00
db73eca29f
correct example inputs for recent changes to create_bonds command
2017-07-03 11:43:55 -04:00
2d1941ed9b
make USER-INTEL compilable again with gcc and without OpenMP active
2017-07-03 11:33:08 -04:00
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
22f3db4723
remove some dead code and prune argument lists accordingly
2017-07-01 18:16:36 -04:00
a1574fc03d
remove unused variables
2017-07-01 17:55:13 -04:00
d68fb1cbb8
avoid repeated computation of deltaik and deltajk, calls to pow()
2017-07-01 17:49:14 -04:00
060e32973e
another speedup by folding dsij() into meam_force()
2017-07-01 17:07:56 -04:00
a4a15f24bd
fold screen() function into getscreen() and avoid some repeated operations
2017-06-30 18:44:51 -04:00
883b7aaa0e
Merge pull request #557 from lammps/create-bonds
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add single options to create_bonds command
2017-06-30 14:18:15 -06:00
1fff30af90
update or create example outputs for meam and meam/c
2017-06-30 15:30:06 -04:00
a490e04d24
add backward compatibility item to pull request template
2017-06-30 15:07:43 -04:00
b445f8eadf
spell-check new additions to create_bonds doc page
2017-06-30 14:59:08 -04:00
b79044d4f6
Merge pull request #554 from jewettaij/master
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Have extra/XXX/per/atom set by keyword to the read_data command
2017-06-30 11:47:46 -06:00
711afe5062
add single options to create_bonds command
2017-06-30 11:30:43 -06:00
3bf2c60276
Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
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Update to USER-MANIFOLD gaussian bump
2017-06-30 11:08:47 -06:00
d5119b2d75
Merge pull request #550 from stanmoore1/kokkos_leakfix
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Fix Memory Leak in Kokkos NeighList
2017-06-30 11:08:30 -06:00
b2b621a2e1
Merge pull request #547 from akohlmey/collected-bugfixes
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Collected small bugfixes and updates
2017-06-30 11:08:02 -06:00
b5250d11f6
Merge pull request #545 from akohlmey/issue-and-pull-request-templates
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Add folder .github containing administrative files for use with GitHub
2017-06-30 11:06:58 -06:00
9dad95d101
performance improvement through moving inlinable functions to header file
2017-06-30 13:04:09 -04:00
f6faad335c
update documentation for nb3/harmonic pair style according to e-mail to lammps-users
2017-06-30 11:37:18 -04:00
5548704700
Move stateless functions to separate module, improve style
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- use static/const
- return instead of ptr-parameter, &ref if more than one return
- replace macros from header with inline functions
- remove useless/old comments
2017-06-30 15:37:26 +02:00
e0939ac795
Re-Run clang-format
2017-06-30 12:28:22 +02:00
d5921e9fb9
consolidate and update error message and read_data documentation for the updated read_data command
2017-06-29 16:30:49 -04:00
aa3f4b7690
change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword
2017-06-29 16:09:23 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
fa30635465
Revert "added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special)."
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This reverts commit 0c2f7c74be
2017-06-28 17:48:32 -07:00
0c2f7c74be
added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special).
2017-06-28 14:12:03 -07:00
91bce7ccf9
Replaced std::fabs with fabs.
2017-06-28 09:48:00 -04:00
d0470799ac
consistently check for all per-atom-type masses being set only when per-atom masses are not set
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rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.
2017-06-28 06:26:21 -04:00
076990c28a
Updated Gaussian bump so that it has a better taper function.
2017-06-27 16:48:33 -04:00
661e51b607
remove non-ascii characters and spell check
2017-06-27 00:38:53 -04:00
d076040471
use itemized list instead of paragraphs for links at the top
2017-06-27 00:24:04 -04:00
2f9c0a3b8e
more formatting issues addressed
2017-06-27 00:23:10 -04:00
b9d213ee2b
update formatting for contributing ToC
2017-06-27 00:21:29 -04:00
fa3c7727e1
contributing guidelines, issue and pull request template are now feature complete
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This is still a draft and in need of editing, proofreading and testing for formatting.
2017-06-27 00:17:37 -04:00
9fec8a0470
Remove clean_copy function from pair_vashishta_kokkos
2017-06-26 10:56:03 -06:00
b889776557
Fixing memory leak in Kokkos neighborlist
2017-06-26 10:51:26 -06:00
8fca667e4b
Change indexing of remaining variables and locals
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- Voigt index tables
- local variables
- remove shims from header
2017-06-26 18:09:11 +02:00
