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b2bfb26161
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Merge https://github.com/lammps/lammps into pair_rann
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2021-04-23 10:35:35 -05:00 |
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9bc353e5bd
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Merge pull request #2585 from tc387/charge_regulation2
Add fix charge/regulation to MC package
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2021-04-12 18:49:03 -04:00 |
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e95cbf618b
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Merge branch 'master' into charge_regulation2
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2021-04-12 09:55:15 -04:00 |
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7d95943b7e
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increased bin size in example input file to avoid dangerous builds
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2021-04-12 01:46:39 -05:00 |
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d81f03706c
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Added an example using real units.
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2021-04-12 01:30:36 -05:00 |
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0d1ccbe1b5
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Move A.Thomson's modifications on doc and examples in:
- doc/src/.rst
- examples/USER/pace
- potentials
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2021-04-07 12:43:28 +02:00 |
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4ea9a9bf04
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Removed screening symmetry and added rann example
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2021-03-29 15:23:22 -05:00 |
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83fddb1123
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Merge branch 'master' into fep
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2021-03-08 23:21:11 +01:00 |
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ee07c88184
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Update fep examples
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2021-03-08 23:19:51 +01:00 |
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e26c9387ae
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Update fep examples CHhyd CH4-CF4
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2021-03-08 15:58:18 +01:00 |
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ce4d622b15
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Improved CH4hyd examples
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2021-03-08 00:05:48 +01:00 |
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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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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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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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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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86b3e8ba2a
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fix permisssions
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2021-02-09 00:52:17 -05:00 |
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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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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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320b5e5c55
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Rewrote file-reader to be backwards comaptible with old agni files, reverted Al_jpc.agni
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2021-01-19 17:30:11 -08:00 |
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9da847e4c0
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Added Axel's suggestions for char* to string, updated potential files
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2021-01-19 12:55:03 -08:00 |
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2e33887d0b
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Merge branch 'master' into tgnh
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2020-12-20 14:48:49 -05:00 |
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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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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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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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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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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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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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b1f6a6799c
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Merge remote-tracking branch 'github/master' into coul_tt
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2020-09-28 13:56:00 -04:00 |
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