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f2e7f5263e
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Added bd integrator for ellipsoidal particles as well.
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2020-12-16 16:14:13 +00:00 |
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f434797a3e
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Modify Tersoff/shift as a derived class
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2020-12-16 16:30:16 +02:00 |
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3dea3188aa
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Added a simple neural network potential
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2020-12-15 12:14:03 -07:00 |
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f81a17abbd
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Moved fix_bd_sphere to src/USER-MISC folder, examples to examples/USER/misc folder, and added one-liner on README file.
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2020-12-11 12:11:02 +00:00 |
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6078d22405
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Shifted Tersoff Potential
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2020-12-10 14:02:31 +02:00 |
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56feb03b38
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Edits to README
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2020-12-09 16:51:36 -07:00 |
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dab4c7409a
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Changes for pull request 2511.
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2020-12-09 21:04:23 +00:00 |
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f7e0fbf064
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update MLIAP readme files
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2020-12-09 10:28:40 -05:00 |
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9848492d93
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Added example input scripts for fix_bd_sphere code.
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2020-12-08 11:16:42 +00:00 |
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ed7775f083
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Added blessed log files
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2020-12-04 14:48:02 -07:00 |
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2654aca658
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Added blessed examples
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2020-12-04 14:04:35 -07:00 |
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16f11f3421
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Moved all mliappy files in to src/MLIAP and examples/mliap
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2020-12-03 18:40:01 -07:00 |
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664ed0f850
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Merge remote-tracking branch 'origin/mliappy2' into mliappy3
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2020-12-03 17:37:26 -07:00 |
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973382295b
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Clean up file
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2020-12-03 16:47:27 -07:00 |
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40dd4e57fb
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Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
Bond/react: molecule keyword + bugfixes
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2020-11-30 15:35:14 -05:00 |
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7edc34f81c
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Merge pull request #2495 from auroraustc/fix-fortran2-build
add LAMMPS_LIB_MPI flag to COUPLE-fortran2
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2020-11-29 21:25:33 -05:00 |
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5fb90694eb
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add LAMMPS_LIB_MPI flag to COUPLE-fortran2
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2020-11-28 17:38:29 +08:00 |
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35f2c9bdf2
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Several improvements to capabilities and build.
- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
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2020-11-26 12:40:28 -07:00 |
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5e75b8d58c
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Merge branch 'master' into jstewa-snl/master
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2020-11-25 16:04:38 -05:00 |
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9306f8a905
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Merge pull request #111 from lammps/master
rebase
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2020-11-19 15:29:08 -05:00 |
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5aff81946b
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bond/react: update examples with new keyword
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2020-11-19 13:48:11 -05:00 |
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95c267c21b
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update example with new syntax
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2020-11-18 12:02:19 -05:00 |
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9b7831dc4f
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rename example folder
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2020-11-18 11:59:13 -05:00 |
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fb00fc6646
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correct image flags in example data file
bond/react, create_atoms
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2020-11-12 12:21:05 -05:00 |
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6740f8dbab
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Fix the compatibility issue with latest LAMMPS. Add examples.
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2020-11-12 18:12:23 +01:00 |
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724a9978c8
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Merge branch 'master' into exchange-biquadratic
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2020-11-12 10:39:10 -05:00 |
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c68829f17d
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update granular pair style example to comply to tighter history fix requirements
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2020-11-06 17:17:18 -05:00 |
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7c1634e57f
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Squashed commit for MLIAPPY package
Includes CMAKE install, doc updates, example files.
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2020-11-06 13:12:59 -07:00 |
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4f3e693b4a
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Delete README
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2020-11-05 12:50:41 -07:00 |
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a04faff152
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Merge branch 'master' of github.com:lammps/lammps
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2020-11-05 10:03:06 -07:00 |
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4435ed4870
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bond/react:example for create_atoms feature
builds a polysytrene 50-mer in vacuum
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2020-10-29 23:08:10 -04:00 |
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bfb8f0f4c0
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Merge branch 'clean-master2' of github.com:julient31/lammps into exchange-biquadratic
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2020-10-27 09:41:19 -06:00 |
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8976cf0230
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Update data.spce
The masses were assigned wrongly in the data file (although they eventually get overwritten in the in.gcmc.h2o script)
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2020-10-27 00:35:51 -04:00 |
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a3c887accb
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update examples and include restart example, too.
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2020-10-27 00:31:25 -04:00 |
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d64bbb99bf
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add examples for demonstrating the use of atom style template
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2020-10-26 23:10:45 -04:00 |
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adf74b3a22
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use https://lammps.sandia.gov based URLs consistently
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2020-10-21 16:45:30 -04:00 |
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2ed11f55d6
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fix URLs to documentation files
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2020-10-21 11:12:13 -04:00 |
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0a30398d1f
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get rid of obsolete README note. We have long ago fixed the aliasing issue in Coulomb tabulation
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2020-10-21 11:10:26 -04:00 |
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5ac910a748
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remove redundant file
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2020-10-19 15:46:49 -04:00 |
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2c54b7e505
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update USER-SMD examples: rename files, shorten runs and add logfiles
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2020-10-19 15:45:26 -04:00 |
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f67d9bb523
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Correct USER smd examples and remove tabs
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2020-10-19 14:56:40 +02:00 |
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dc8e6bc5ab
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mention example using the new Fortran module in examples/COUPLE/simple
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2020-10-14 23:29:03 -04:00 |
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07387d5e6c
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remove outdated "examples/accelerate" folder
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2020-10-14 07:56:58 -04:00 |
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7fdf70c960
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Merge branch 'master' of github.com:lammps/lammps
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2020-10-13 19:10:32 -06:00 |
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414cf024cd
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Merge branch 'clean-master2' of github.com:julient31/lammps into exchange-biquadratic
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2020-10-12 11:45:57 -06:00 |
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73b2ad0acc
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- slight modifs of the damped exchange example
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2020-10-12 11:38:52 -06:00 |
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c85498e98b
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started to add spin/kk to the doc
modified validaion tests for kokkos compatibility
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2020-10-09 09:47:47 -06:00 |
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84c9fcf6e9
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add legacy warning to F77 style Fortran wrapper
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2020-10-09 11:15:15 -04:00 |
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5457accb3d
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make the legacy fortran wrapper work (again)
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2020-10-09 07:52:36 -04:00 |
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ca3d10fa39
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need to define LAMMPS_LIB_MPI
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2020-10-09 07:37:25 -04:00 |
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