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ec5dfcd0fb
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remove note that was obsoleted 5 years ago
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2024-10-22 09:50:30 -04:00 |
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760d871b7a
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enabled and apply clang-format
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2024-10-19 11:02:53 -04:00 |
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34ab2f862a
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small tweaks
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2024-10-18 22:09:25 -04:00 |
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f128abe002
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improve OPLS description
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2024-10-18 21:51:43 -04:00 |
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2074b0c400
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add check to allow only valid swaps between hybrid sub-styles and document it
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2024-10-18 21:49:55 -04:00 |
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86e18b8a24
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fix copy-n-modify issue
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2024-10-16 10:23:16 -04:00 |
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2ce934fdb9
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added section on OPLS-AA taken from https://matsci.org/t/issues-with-opls-force-field-for-ethylene-glycol-simulation/58296/11
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2024-10-16 10:05:26 -04:00 |
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9abfe38120
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Merge branch 'develop' into collected-small-changes
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2024-10-14 22:54:22 -04:00 |
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59bbc5bcc1
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Merge pull request #4356 from evoyiatzis/patch-1
add extract() function to few angle and bond styles
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2024-10-14 19:25:29 -04:00 |
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38500c647b
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move cursor to end of log buffer before inserting new text
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2024-10-14 09:41:45 -04:00 |
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db3416c4b3
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Apply corrections from code review by @simongravelle
Co-authored-by: Simon Gravelle <simon.gravelle@live.fr>
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2024-10-14 08:19:53 -04:00 |
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6478cd98e9
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add extract() function to angle_mesocnt.cpp
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2024-10-14 11:30:20 +02:00 |
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1a6544a04c
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add extract() function to angle_mesocnt.h
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2024-10-14 11:29:47 +02:00 |
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74af88bafd
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unit test for extract() in angle-amoeba.yaml
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2024-10-14 09:43:07 +02:00 |
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0c61cb02cc
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add extract() function to angle_amoeba.cpp
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2024-10-14 09:42:04 +02:00 |
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292ca89cb0
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add extract() function to angle_amoeba.h
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2024-10-14 09:41:23 +02:00 |
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1e63f031f0
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remove empirical filter to remove outliers from corrupted data
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2024-10-13 22:52:40 -04:00 |
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1c9daad657
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change tutorial download URL to tutorial website
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2024-10-13 21:57:17 -04:00 |
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f7291713f5
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error out when fix nve is used with additional arguments
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2024-10-13 19:34:56 -04:00 |
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8156e56617
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be more paranoid about Sphinx updates breaking extensions we use
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2024-10-13 19:31:40 -04:00 |
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c15c4d23bb
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fix spelling/syntax issues
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2024-10-13 19:30:30 -04:00 |
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eafef460e2
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silence compiler warning
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2024-10-13 19:24:35 -04:00 |
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b3b9d032fa
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cleanup, clarification and re-wrap of doc file sections
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2024-10-13 18:56:41 -04:00 |
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03d10e6bbc
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correct documentation to add "inputs local" to compute reduce commands on local data
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2024-10-13 18:56:07 -04:00 |
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f8db5ce2ea
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Merge pull request #4349 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-10-12 20:07:33 -04:00 |
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1ac351c84e
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unit test for extract() in angle-cross.yaml
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2024-10-12 15:19:08 +02:00 |
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7cc5f1923d
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add extract() function to angle_cross.cpp
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2024-10-12 15:17:07 +02:00 |
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02d74417c1
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add extract() function to angle_cross.h
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2024-10-12 15:16:34 +02:00 |
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f1a79e7df5
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Update fix_adapt.rst
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2024-10-11 19:55:28 +02:00 |
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e3ab697dd2
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unit test for extract() in angle-gaussian.yaml
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2024-10-11 19:49:24 +02:00 |
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ae652b31da
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unit test for extract() in bond-gaussian.yaml
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2024-10-11 19:48:18 +02:00 |
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df50691488
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small correction and clarifications
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2024-10-11 06:54:46 -04:00 |
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6d30557ec2
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Update partially fix_adapt.rst
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2024-10-11 11:08:32 +02:00 |
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391f55b377
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unit test for extract() in bond-nonlinear.yaml
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2024-10-11 11:02:55 +02:00 |
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856fd9d977
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unit test for extract() in bond-morse.yaml
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2024-10-11 11:01:57 +02:00 |
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8bc89ef8a7
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unit test for extract() in bond-class2.yaml
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2024-10-11 10:59:29 +02:00 |
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c8241dcab6
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unit test for extract() in angle-class2_p6.yaml
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2024-10-11 10:58:32 +02:00 |
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b619cce773
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add extract() function to bond_gaussian.cpp
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2024-10-11 10:54:56 +02:00 |
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7da8434d5b
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add extract() function to bond_gaussian.h
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2024-10-11 10:54:24 +02:00 |
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732ef6bd44
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add extract() function to angle_gaussian.cpp
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2024-10-11 10:53:45 +02:00 |
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44625312ea
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add extract() function to angle_gaussian.h
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2024-10-11 10:53:02 +02:00 |
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4766ddbede
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Update bond_nonlinear.cpp
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2024-10-11 10:52:21 +02:00 |
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b5386d714e
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Update extract() function to bond_morse.cpp
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2024-10-11 10:51:14 +02:00 |
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87737c1a47
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add extract() function to angle_cosine_buck6d.cpp
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2024-10-11 10:49:45 +02:00 |
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81ac3bbaf6
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add extract() function to angle_cosine_buck6d.h
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2024-10-11 10:49:13 +02:00 |
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1db92ad34b
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add extract() function to angle_class2_p6.cpp
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2024-10-11 10:48:19 +02:00 |
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852c46ba0e
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add extract() function to angle_class2_p6.h
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2024-10-11 10:47:30 +02:00 |
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aeeacf0442
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Update extract of bond_class2.cpp
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2024-10-11 10:42:01 +02:00 |
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5c82063376
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Merge branch 'electrode' of github.com:robeme/lammps into collected-small-changes
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2024-10-10 17:32:28 -04:00 |
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9adf51f18e
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ignore python wheel build folder
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2024-10-10 17:29:33 -04:00 |
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