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6345e6b760
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Finalized boxrelax option
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2017-08-16 16:54:49 +02:00 |
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a2cf4e98b7
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partially adding boxrelax
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2017-08-16 11:48:41 +02:00 |
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a438d2c856
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Removing relaxbox code. Cleanup of the code. Add some parameter check. Improved documentation.
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2017-08-15 17:02:58 +02:00 |
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0ef2f3749e
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cleanup repository
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2017-08-15 13:38:59 +02:00 |
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d156263f54
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Add relax_box function. Adapted documentation.
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2017-08-11 13:39:13 +02:00 |
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8053375a72
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Remove un-necessary option adaptstep in adaptglok. Adapted documentation.
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2017-08-07 17:35:24 +02:00 |
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bf85b04aaf
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New options adaptstep and halfstepback in adaptglok. Adapted documentation.
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2017-08-04 16:43:23 +02:00 |
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f9315a7ad9
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Correct calculation of the Forces within the Verlet integrator. Updated doc.
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2017-07-17 14:10:17 +02:00 |
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e5e630ee09
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new integrator to adaptblok: standard Euler (idem lammps-Fire)
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2017-07-14 14:23:00 +02:00 |
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89c9c32c30
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multi-integrator version of adaptglok: semi-implicit Euler, Verlet and Leap Frog
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2017-07-12 21:58:23 +02:00 |
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a0002432cf
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remove test folder
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2017-07-11 20:20:54 +02:00 |
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e19a98d1d7
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Merge branch 'master' of https://github.com/jguenole/lammps-new-fire
Merge to the last versionO
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2017-07-11 20:16:04 +02:00 |
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c82ef3027f
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Merge pull request #1 from lammps/master
Syncing with the last version of lammps/lammps
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2017-07-11 20:12:31 +02:00 |
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5055b2ab7d
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Merge remote-tracking branch 'upstream/master'
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2017-07-11 20:04:26 +02:00 |
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3477015296
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remove .vscode folder
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2017-07-11 17:50:35 +02:00 |
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9c9f6933cd
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final cleanup? min_modify options, quick documentation
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2017-07-11 17:46:24 +02:00 |
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7d1a76f6a5
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more cleanup, var name, remove screen output
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2017-07-11 16:17:21 +02:00 |
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690d93f763
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more cleanup
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2017-07-11 15:02:43 +02:00 |
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fc31bde345
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cleanup
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2017-07-11 14:28:56 +02:00 |
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74b761974f
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cleanup
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2017-07-11 14:28:20 +02:00 |
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c3ea0c7928
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Update to Velocity-Verlet
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2017-07-10 19:38:05 +02:00 |
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4339379948
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patch 6Jul17
patch_6Jul2017
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2017-07-06 13:58:26 -06:00 |
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87af3b1fd9
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Merge pull request #564 from lammps/fix-external
bugfix for fix msst
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2017-07-06 08:58:20 -06:00 |
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0423971205
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whitespace cleanup
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2017-07-06 00:24:00 -04:00 |
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4ee7c6f5ca
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remove code without effect
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2017-07-06 00:23:50 -04:00 |
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7f63c09667
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correct comment for Fix::ev_setup()
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2017-07-05 22:35:58 -04:00 |
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a5234d7aea
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fix bug reported by richard berger via https://ci.lammps.org/job/lammps/job/master/job/regression/160/testReport/junit/examples/msst/msst/
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2017-07-05 22:34:34 -04:00 |
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be8360ac4b
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Merge pull request #562 from lammps/fix-external
additional fix external hooks for calling programs
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2017-07-05 14:46:10 -06:00 |
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4de9cec1b6
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make old_velocities allocation safer while retaining the test for nlocal
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2017-07-05 16:22:39 -04:00 |
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09ad293425
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remove dead code
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2017-07-05 15:04:35 -04:00 |
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e625e79171
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safer handling of processors w/o local atoms
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2017-07-05 15:04:27 -04:00 |
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f1088a5003
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changes requested by @sjplimp
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2017-07-05 15:03:58 -04:00 |
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ea4f16bd79
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additional fix external hooks for calling programs
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2017-07-05 10:01:19 -06:00 |
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d0a397d6cb
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Merge pull request #559 from lammps/fortran3
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
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2017-07-03 14:50:33 -06:00 |
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f670dba3d0
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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
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2017-07-03 14:24:16 -06:00 |
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6fc0a94e87
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Merge pull request #524 from martok/package-meamc
Package USER-MEAMC
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2017-07-03 12:30:01 -06:00 |
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5c0c8bb4cd
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Merge pull request #558 from lammps/intel
memory allocation bugfix for USER-INTEL pppm from M Brown
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2017-07-03 12:25:12 -06:00 |
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9eeb97b039
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Merge pull request #544 from akohlmey/tip4p-triclinic
Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
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2017-07-03 12:24:18 -06:00 |
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9ca9b5e2ff
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add authors tag to pull request template
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2017-07-03 12:06:36 -04:00 |
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db73eca29f
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correct example inputs for recent changes to create_bonds command
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2017-07-03 11:43:55 -04:00 |
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2d1941ed9b
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make USER-INTEL compilable again with gcc and without OpenMP active
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2017-07-03 11:33:08 -04:00 |
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e634c5a2de
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memory allocation bugfix for USER-INTEL pppm from M Brown
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2017-07-03 08:53:53 -06:00 |
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22f3db4723
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remove some dead code and prune argument lists accordingly
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2017-07-01 18:16:36 -04:00 |
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a1574fc03d
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remove unused variables
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2017-07-01 17:55:13 -04:00 |
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d68fb1cbb8
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avoid repeated computation of deltaik and deltajk, calls to pow()
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2017-07-01 17:49:14 -04:00 |
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060e32973e
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another speedup by folding dsij() into meam_force()
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2017-07-01 17:07:56 -04:00 |
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a4a15f24bd
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fold screen() function into getscreen() and avoid some repeated operations
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2017-06-30 18:44:51 -04:00 |
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883b7aaa0e
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Merge pull request #557 from lammps/create-bonds
add single options to create_bonds command
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2017-06-30 14:18:15 -06:00 |
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1fff30af90
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update or create example outputs for meam and meam/c
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2017-06-30 15:30:06 -04:00 |
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a490e04d24
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add backward compatibility item to pull request template
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2017-06-30 15:07:43 -04:00 |
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