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lammps
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9504 Commits

Author SHA1 Message Date
Axel Kohlmeyer 736f545bad
move install instructions for ML-POD into the correct place 2022-11-30 19:56:29 -05:00
Axel Kohlmeyer 4badeabd55
add versionadded tag 2022-11-30 19:56:02 -05:00
Axel Kohlmeyer e1d31a5633
Merge branch 'develop' into pod-updates 2022-11-30 13:47:40 -05:00
Axel Kohlmeyer 5900c8a06d
rewrap paragraphs 2022-11-30 13:41:42 -05:00
Axel Kohlmeyer cd4d6261e2
spelling 2022-11-30 13:34:42 -05:00
Axel Kohlmeyer e5b1b29912
Merge branch 'develop' into pod-updates 2022-11-30 13:25:32 -05:00
Axel Kohlmeyer 72140e2608
Merge branch 'develop' into collected-small-changes 2022-11-30 08:52:13 -05:00
exapde dcf68bbf59 Update doc to reflect a change in the pair style name 2022-11-29 20:20:42 -05:00
Axel Kohlmeyer 748ba7f6f5
fix broken link and clarify 2022-11-28 15:53:31 -05:00
Aidan Thompson e84a80e58c
Update Developer_code_design.rst 2022-11-28 13:42:11 -07:00
Axel Kohlmeyer d5da179afc
correct docs for compute pair/local dx/dy/dz to reflect the code behavior 2022-11-28 14:12:30 -05:00
Axel Kohlmeyer 9b00d455b3
whitespace 2022-11-28 14:05:03 -05:00
Axel Kohlmeyer 9ba759bdd7
fix sphinx formatting issue 2022-11-28 14:00:26 -05:00
Steve Plimpton e2fa4a978b reformat changes 2022-11-28 10:44:19 -07:00
Steve Plimpton cf0ff1614e merged 3 doc pages for reset_atoms command 2022-11-28 10:32:53 -07:00
Axel Kohlmeyer 0f216b5830
whitespace 2022-11-28 11:41:37 -05:00
exapde e78ee616c3 update fitpod documentation 2022-11-28 11:08:50 -05:00
exapde 3b56d5e9b1 Update for documentation, change percentage to fraction, and fix some printing issues in fitpod_command 2022-11-28 11:03:18 -05:00
Axel Kohlmeyer 45c2d1f45d
fix typo and improve wording 2022-11-27 23:41:10 -05:00
exapde ee5b021c57 Update MLPOD's documentation and changed example folder name from pod to mlpod 2022-11-27 11:14:21 -05:00
Axel Kohlmeyer 878b8a8a13
better argument checking with threebody off, disallow invalid uses 
this now reads the potential file only on the first pair_coeff command
and also creates the element to atom type map then. all following
pair_coeff commands must be consistent. LAMMPS will stop if not.

we also need to explicity assign setflag and must not have it reset
when creating the mappings.
 2022-11-25 15:37:06 -05:00
Axel Kohlmeyer e36a360891
error out when reduced units are used with fix ipi or fix pimd 2022-11-24 13:17:11 -05:00
Axel Kohlmeyer 4ba604fd37
Merge branch 'collected-small-changes' into reset-command 2022-11-23 13:38:40 -05:00
Axel Kohlmeyer 32ce17c9ad
fix typo 2022-11-23 12:55:51 -05:00
Axel Kohlmeyer e2d6bb0c31
Merge branch 'develop' into pod-updates 2022-11-22 18:32:20 -05:00
Axel Kohlmeyer a098b16030
expand valid range of bond/angle style gaussian. update docs and tests. 2022-11-21 22:28:44 -05:00
Axel Kohlmeyer 13e6c82273
document the change of the reset_* commands 2022-11-21 18:02:46 -05:00
Axel Kohlmeyer e9ec915e45
document removal of "box" command. 2022-11-21 17:59:29 -05:00
Axel Kohlmeyer cbab8fa102
update documentation with new command names 2022-11-21 17:52:33 -05:00
Axel Kohlmeyer 356827df12
update documentation for removal of box command 2022-11-21 14:04:58 -05:00
exapde 1c1f3f8e2b update pod doc 2022-11-20 12:30:11 -05:00
Axel Kohlmeyer 6c87236e7a
fix typos 2022-11-18 13:29:23 -05:00
Axel Kohlmeyer 60122f2aeb
update docs 2022-11-17 23:23:29 -05:00
Axel Kohlmeyer 7e9d66bbfb
unfix style check 2022-11-17 23:10:38 -05:00
Axel Kohlmeyer c9a6299d28
add reset command to docs, adapt pages for sub-commands 2022-11-17 22:52:07 -05:00
Axel Kohlmeyer 03247aa28e
add reset_image_flags command 2022-11-17 21:04:35 -05:00
Axel Kohlmeyer 15bf4a281d
documentation corrections 2022-11-17 11:48:13 -05:00
Axel Kohlmeyer ae59b6ca3f
Merge branch 'correct-tune' of github.com:mehdibghk/lammps into collected-small-changes 2022-11-17 10:56:10 -05:00
mehdibghk dde2ef3462 correct a grammatical error 2022-11-17 23:25:04 +08:00
Axel Kohlmeyer a46b1114ff
spelling updates for fix bond/react 2022-11-16 14:15:56 -05:00
Axel Kohlmeyer ef7b5017cf
Merge branch 'develop' into collected-small-changes 2022-11-15 21:05:34 -05:00
Axel Kohlmeyer 4655039774
Merge pull request #3514 from jrgissing/per-bond_custom_constraint 
bond/react feature updates
 2022-11-15 21:03:12 -05:00
Axel Kohlmeyer 81c37f6dd6
add versionchanged tag to "python source" docs 2022-11-15 17:15:07 -05:00
Axel Kohlmeyer 7b968cf7a9
Merge branch 'develop' into collected-small-changes 2022-11-15 16:31:27 -05:00
Axel Kohlmeyer 97bd404f33
add versionadded marker 2022-11-15 03:46:50 -05:00
Axel Kohlmeyer 3fd122311d
some more grammar updates and clarifications 2022-11-15 03:45:04 -05:00
Axel Kohlmeyer 175b2b045a
tweak grammar 2022-11-14 14:10:43 -05:00
Axel Kohlmeyer cc4c59649c
spelling 2022-11-11 22:06:53 -05:00
Axel Kohlmeyer 5e832aa360
revise documentation 2022-11-11 22:05:09 -05:00
Jacob Gissinger 72752931fa version tags 2022-11-11 17:25:49 -05:00