Richard Berger
fdd3d802f0
Clean up CMakeList.txt by introducing LAMMPS_SOURCE_DIR variable
2017-07-14 04:00:38 -05:00
Richard Berger
a86b0d4c1b
Add PNG library detection to CMakeList.txt
2017-07-14 03:53:07 -05:00
Christoph Junghans
7f1789a0c4
cmake: add support for REAX and hence Fortran
2017-07-13 23:30:46 -06:00
Christoph Junghans
bfb449cec9
cmake: furhter improvments
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* Add support for one package
* Add support for JPEG as external package
* Use pre-generated style header
* TODO write a script to generate them
2017-07-13 22:54:51 -06:00
Christoph Junghans
6b19016deb
cmake: initial commit
2017-07-12 16:23:38 -06:00
Steve Plimpton
4339379948
patch 6Jul17
2017-07-06 13:58:26 -06:00
sjplimp
87af3b1fd9
Merge pull request #564 from lammps/fix-external
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bugfix for fix msst
2017-07-06 08:58:20 -06:00
Axel Kohlmeyer
0423971205
whitespace cleanup
2017-07-06 00:24:00 -04:00
Axel Kohlmeyer
4ee7c6f5ca
remove code without effect
2017-07-06 00:23:50 -04:00
Axel Kohlmeyer
7f63c09667
correct comment for Fix::ev_setup()
2017-07-05 22:35:58 -04:00
Axel Kohlmeyer
a5234d7aea
fix bug reported by richard berger via https://ci.lammps.org/job/lammps/job/master/job/regression/160/testReport/junit/examples/msst/msst/
2017-07-05 22:34:34 -04:00
sjplimp
be8360ac4b
Merge pull request #562 from lammps/fix-external
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additional fix external hooks for calling programs
2017-07-05 14:46:10 -06:00
Axel Kohlmeyer
4de9cec1b6
make old_velocities allocation safer while retaining the test for nlocal
2017-07-05 16:22:39 -04:00
Axel Kohlmeyer
09ad293425
remove dead code
2017-07-05 15:04:35 -04:00
Axel Kohlmeyer
e625e79171
safer handling of processors w/o local atoms
2017-07-05 15:04:27 -04:00
Axel Kohlmeyer
f1088a5003
changes requested by @sjplimp
2017-07-05 15:03:58 -04:00
Steve Plimpton
ea4f16bd79
additional fix external hooks for calling programs
2017-07-05 10:01:19 -06:00
sjplimp
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
Steve Plimpton
f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
sjplimp
6fc0a94e87
Merge pull request #524 from martok/package-meamc
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Package USER-MEAMC
2017-07-03 12:30:01 -06:00
sjplimp
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
sjplimp
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
Axel Kohlmeyer
9ca9b5e2ff
add authors tag to pull request template
2017-07-03 12:06:36 -04:00
Axel Kohlmeyer
db73eca29f
correct example inputs for recent changes to create_bonds command
2017-07-03 11:43:55 -04:00
Axel Kohlmeyer
2d1941ed9b
make USER-INTEL compilable again with gcc and without OpenMP active
2017-07-03 11:33:08 -04:00
Steve Plimpton
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
Axel Kohlmeyer
22f3db4723
remove some dead code and prune argument lists accordingly
2017-07-01 18:16:36 -04:00
Axel Kohlmeyer
a1574fc03d
remove unused variables
2017-07-01 17:55:13 -04:00
Axel Kohlmeyer
d68fb1cbb8
avoid repeated computation of deltaik and deltajk, calls to pow()
2017-07-01 17:49:14 -04:00
Axel Kohlmeyer
060e32973e
another speedup by folding dsij() into meam_force()
2017-07-01 17:07:56 -04:00
Axel Kohlmeyer
a4a15f24bd
fold screen() function into getscreen() and avoid some repeated operations
2017-06-30 18:44:51 -04:00
sjplimp
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
Axel Kohlmeyer
1fff30af90
update or create example outputs for meam and meam/c
2017-06-30 15:30:06 -04:00
Axel Kohlmeyer
a490e04d24
add backward compatibility item to pull request template
2017-06-30 15:07:43 -04:00
Axel Kohlmeyer
b445f8eadf
spell-check new additions to create_bonds doc page
2017-06-30 14:59:08 -04:00
sjplimp
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
Steve Plimpton
711afe5062
add single options to create_bonds command
2017-06-30 11:30:43 -06:00
sjplimp
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
sjplimp
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
sjplimp
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
sjplimp
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
Axel Kohlmeyer
9dad95d101
performance improvement through moving inlinable functions to header file
2017-06-30 13:04:09 -04:00
Axel Kohlmeyer
f6faad335c
update documentation for nb3/harmonic pair style according to e-mail to lammps-users
2017-06-30 11:37:18 -04:00
Sebastian Hütter
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
Sebastian Hütter
e0939ac795
Re-Run clang-format
2017-06-30 12:28:22 +02:00
Axel Kohlmeyer
d5921e9fb9
consolidate and update error message and read_data documentation for the updated read_data command
2017-06-29 16:30:49 -04:00
Axel Kohlmeyer
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
Andrew Jewett
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
Andrew Jewett
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
Andrew Jewett
0c2f7c74be
added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special).
2017-06-28 14:12:03 -07:00