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a0c51b40b9
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Commit2 JT 111919
- renaming validation directory
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2019-11-19 12:54:30 -07:00 |
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b109fd1687
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Commit JT 111919
- modified named of tests, from benchmark to validation
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2019-11-19 12:50:52 -07:00 |
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921d0794bb
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Finished documentation and example
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2019-11-19 00:12:57 -07:00 |
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59af51ca91
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Added code to create pressure compute snap_press behind the scenes
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2019-11-18 23:51:08 -07:00 |
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11961084ce
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Made compute snap fully parallel
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2019-11-18 21:35:32 -07:00 |
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7f448a02b1
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Add examples/water
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2019-11-17 22:01:29 +03:00 |
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f4491011d0
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Modified README
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2019-11-15 18:54:37 +00:00 |
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0346a3d6d1
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Commit JT 111519
- add README file to the benchmark examples repo
- removed comments from src/SPIN files
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2019-11-15 10:53:39 -07:00 |
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f96520ffc6
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Added unique base pairing
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2019-11-15 17:49:17 +00:00 |
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1df3a71734
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Updated documentation
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2019-11-15 15:35:19 +00:00 |
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93bd2f4ab0
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Commit JT 111319
- addind 4 first benchmark examples (in examples/SPIN/benchmark)
- corrected typo in examples (in dump commands)
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2019-11-13 20:46:28 -07:00 |
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78d5bc3d12
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Merge branch 'master' into library_interface_update
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2019-11-12 15:17:32 -05:00 |
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d64bc2a1b7
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Commit JT 110419
- commit changes examples
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2019-11-04 08:05:07 -07:00 |
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84165da4e7
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Deleted old log files
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2019-10-17 19:34:04 +01:00 |
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c6f637f78f
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Merge branch 'master' into user-cgdna
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2019-10-17 18:40:50 +01:00 |
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5652154b3c
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Added log files
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2019-10-17 18:37:55 +01:00 |
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b29a962032
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Corrected r_stk_high coefficient
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2019-10-17 16:16:28 +01:00 |
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bfcab685ce
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add reference outputs to example input
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2019-10-15 17:28:35 +02:00 |
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9c5c33e869
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Updated gjf examples
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2019-10-14 14:39:45 -07:00 |
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f2840176b3
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clarified the README
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2019-10-08 18:14:32 -06:00 |
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945f903683
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added an examples/UNITS dir
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2019-10-08 18:02:21 -06:00 |
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0e10fbb133
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Merge pull request #1690 from charlessievers/third_order
Added third order, added documentation, took out extraneous lines, ad…
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2019-10-08 21:57:15 +02:00 |
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8c063343a1
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Merge branch 'master' into collected-small-changes
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2019-10-07 18:54:33 +02:00 |
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ed467d8867
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Merge branch 'master' of github.com:alxvov/lammps into OSO
- solved conflict in doc/src/fix_nve_spin.txt
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2019-10-04 08:56:49 -06:00 |
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ed5678d646
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Merge pull request #1673 from charlessievers/lammps_gjf
Lammps fix langevin updates for gjf option
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2019-10-04 10:02:46 +02:00 |
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b9d68f93af
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remove debug statement
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2019-10-03 17:04:40 -06:00 |
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5c92e5aa01
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added W minimization example
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2019-10-03 17:02:04 -06:00 |
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319df973d9
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Fix typo in cmd line
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2019-10-02 11:27:21 -05:00 |
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80168d0d5a
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Automatically append input file to nwchemcmd
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2019-10-02 11:11:50 -05:00 |
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214850088b
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add NWChem wrapper to client/server mode for AIMD
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2019-09-27 15:28:48 -06:00 |
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8c4798b692
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added dynamical matrix python script
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2019-09-26 12:39:55 -07:00 |
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5d88e12583
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correct model comment and remove trailing whitespace
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2019-09-25 14:33:07 -04:00 |
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a0974bc09d
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Commit JT 092419
- changed the nve/spin lattice option
- from (yes/no) to (moving/frozen)
- changed the doc and all examples
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2019-09-24 15:58:22 -06:00 |
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a31aa5debc
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Merge branch 'master' of github.com:alxvov/lammps into OSO
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2019-09-23 14:22:26 -06:00 |
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bc0ff0db61
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Commit2 JT 092319
- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
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2019-09-23 13:48:33 -06:00 |
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d84cbe49a4
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Merge pull request #1686 from cusentino/snap-WBe-example
Added W-Be example to example/snap folder
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2019-09-19 15:38:35 -04:00 |
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3fd43224b3
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update comments in example inputs
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2019-09-19 15:17:52 -04:00 |
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415698d570
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update examples/README
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2019-09-19 13:53:54 -04:00 |
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ed6dd1a632
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Merge pull request #1666 from tanmoy7989/local_density
added LD potential and wrote html-style doc
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2019-09-19 11:45:46 -04:00 |
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e847777e43
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Added W-Be example to example/snap folder
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2019-09-18 14:34:20 -06:00 |
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eba10b10e8
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Merge remote-tracking branch 'origin/master' into lammps_gjf
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2019-09-17 12:08:12 -07:00 |
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d4d5f241eb
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use improper style fourier instead of non-existing style opls
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2019-09-17 14:48:58 -04:00 |
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790d7d9fae
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Added log files and updated README
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2019-09-13 15:59:25 -06:00 |
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a948a34f8a
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added false positive, removed graphs from examples, updated langevin kokkos, improved diff readability in langevin
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2019-09-12 16:34:15 -07:00 |
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34dbcf4f20
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Update example
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2019-09-12 13:53:29 -04:00 |
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69854eab42
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Expose Neighbor lists via library interface
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2019-09-12 13:46:05 -04:00 |
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7aab3797b3
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Updated MD results readme
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2019-09-10 17:14:44 -07:00 |
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90296b76e3
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Added a readme to the md results folder
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2019-09-10 17:11:49 -07:00 |
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e34b7840d5
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Updated documentation and added MD results
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2019-09-10 15:53:32 -07:00 |
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f0b6ca82dd
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Merge branch 'master' into lammps_gjf
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2019-09-10 15:39:28 -07:00 |
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