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38d076e22e
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Updating nn example and mliap .rst
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2021-03-03 13:36:00 -03:00 |
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390e6eb965
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Merge branch 'master' into fep
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2021-03-03 14:01:43 +01:00 |
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21dd629acf
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correct C7 in Ethanol example for USER-FEP. update logs
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2021-03-03 05:36:42 -05:00 |
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e75f1f2f82
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Merge branch 'master' into relres-update
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2021-02-28 23:20:44 -05:00 |
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175e6c964a
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Documentation and examples updated according to @sjplimp request
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2021-02-28 21:30:55 -05:00 |
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1521c7a370
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Merge pull request #2625 from yafshar/kim_citation
Updating the kim citation report to lammps conventions
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2021-02-26 20:38:28 -05:00 |
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335a6308d0
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update kim query example log file
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2021-02-26 13:04:29 -06:00 |
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3d96d0a674
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Fix wrong group name output in fix ave/chunk
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2021-02-25 15:34:29 -05:00 |
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c16064d493
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update kim examples log files
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2021-02-25 08:23:26 -06:00 |
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992d0e13aa
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Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
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2021-02-24 23:37:21 +01:00 |
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293ebad98f
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Merge branch 'master' into kim_commands
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2021-02-23 09:34:32 -05:00 |
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ab05e9f5c1
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update the log files for the kim command examples
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2021-02-23 06:11:54 -06:00 |
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d9941b1648
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Update in.tiny_nylon.stabilized_variable_probability
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2021-02-20 20:29:39 -05:00 |
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4442f38bed
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Inclusion of n2p2 interface files
- github.com/CompPhysVienna/n2p2 commit 2f05836
- example modified (less atoms)
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2021-02-20 23:04:13 +01:00 |
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039ed4c750
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Fixing example input scripts with mode multi
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2021-02-16 10:24:15 -07:00 |
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6571f238f6
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Merge branch 'master' into fep
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2021-02-15 14:03:10 +01:00 |
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7584fbb28f
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Updating fep examples
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2021-02-15 13:34:22 +01:00 |
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389f8b040d
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Testing examples
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2021-02-12 20:09:28 -03:00 |
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8f55701da8
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adding 'kim query' command examples
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2021-02-12 08:03:32 -06:00 |
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12a9b6165a
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remove old log files
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2021-02-12 08:03:32 -06:00 |
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10a48f18d0
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update kim command examples
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2021-02-12 08:03:21 -06:00 |
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7f8e8c635c
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create new reference log files
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2021-02-11 08:01:43 -05:00 |
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c583ad6dc4
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Merge branch 'master' into charge_regulation2
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2021-02-11 07:53:29 -05:00 |
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6c2abf4739
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update fix charge/regulation input example to follow LAMMPS conventions closer
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2021-02-11 07:53:19 -05:00 |
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60113a6ddf
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Applied edits/optimizations suggested by Axel. Further simplifified/fixed MC acceptance equations, few clarifications to documentation.
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2021-02-10 13:24:30 -06:00 |
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5646714470
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update example inputs and logfile for fix_modify energy yes/no changes, where needed
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2021-02-09 11:01:34 -05:00 |
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1e3b63c335
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add demonstration of using r-RESPA with a FG/CG sites split
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2021-02-09 10:15:42 -05:00 |
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1cbb37b92c
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clean up input and replace log with logs following LAMMPS conventions
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2021-02-09 08:42:31 -05:00 |
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9e25dff8b8
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do not include generated files in git repo
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2021-02-09 08:42:03 -05:00 |
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69f5d840df
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New pair style lj/relres
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2021-02-09 07:29:38 -05:00 |
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86b3e8ba2a
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fix permisssions
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2021-02-09 00:52:17 -05:00 |
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1b48ac0eaf
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Merge branch 'master' into collected-small-changes
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2021-02-08 22:46:21 -05:00 |
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82dc03ab3d
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update examples and log files for cases affected by the fix_modify changes
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2021-02-08 21:17:52 -05:00 |
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d42a165ccf
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Merge branch 'master' into collected-small-changes
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2021-02-08 15:33:22 -05:00 |
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ca1a5731e7
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remove files left behind by accident
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2021-02-08 12:32:27 -05:00 |
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65a82bb585
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Adding new example
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2021-02-06 12:57:19 -07:00 |
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c4ef85ba22
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Updating to master
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2021-02-05 17:01:32 -07:00 |
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c94a740b4e
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Updating examples
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2021-02-05 16:43:52 -07:00 |
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606b33ea03
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Added fix_charge_regulation source code and documentation.
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2021-02-05 16:05:37 -06:00 |
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dde3a8cebb
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update log files
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2021-02-04 21:00:46 -05:00 |
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9a0805529c
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rename example files
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2021-02-04 20:25:26 -05:00 |
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bd1cc91bdd
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update create atoms example
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2021-02-04 20:20:18 -05:00 |
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2bc2140ed9
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-02-04 14:58:52 -05:00 |
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852e4efc6f
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Updating documentation/examples, patching comm_modify cutoff/multi command
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2021-02-02 14:50:30 -07:00 |
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0c35981e31
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fep CH4hyd examples
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2021-01-23 19:02:21 +01:00 |
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804def066a
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fep more doc
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2021-01-22 22:21:56 +01:00 |
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f37bfc3fdc
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fep CH4hyd/fdti10
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2021-01-22 22:01:26 +01:00 |
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25420fc030
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Start update of fep examples and doc
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2021-01-22 21:39:09 +01:00 |
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bcb5f00743
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disable dump by default
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2021-01-19 22:59:17 -05:00 |
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d0ec325adb
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re-add log files for AGNI examples
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2021-01-19 22:49:41 -05:00 |
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