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3d35d68a4b
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add doc file
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2023-05-18 22:00:03 +08:00 |
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377c652a83
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Update Colvars library to version 2023-05-01
This update consists exclusively of bugfixes or maintenance-related changes.
The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS:
- 532 Add XYZ trajectory reading feature
https://github.com/Colvars/colvars/pull/532 (@jhenin, @giacomofiorin)
- 531 Delete objects quietly, unless explicitly requested via script (including VMD)
https://github.com/Colvars/colvars/pull/531 (@giacomofiorin)
- 530 Append newline to log and error messages if not already present
https://github.com/Colvars/colvars/pull/530 (@giacomofiorin)
- 528 Forward-declare OpenMP lock
https://github.com/Colvars/colvars/pull/528 (@giacomofiorin)
- 527 Remove unneeded STL container
https://github.com/Colvars/colvars/pull/527 (@giacomofiorin)
- 526 Allow collecting configuration files and strings before setting up interface
https://github.com/Colvars/colvars/pull/526 (@giacomofiorin, @jhenin)
- 523 Fallback to linearCombination when customFunction is missing in customColvar
https://github.com/Colvars/colvars/pull/523 (@HanatoK, @giacomofiorin)
- 522 Use iostream::fail() to check for I/O error
https://github.com/Colvars/colvars/pull/522 (@jhenin)
- 520 Fix ref count
https://github.com/Colvars/colvars/pull/520 (@giacomofiorin)
- 513 Set target temperature through a common code path
https://github.com/Colvars/colvars/pull/513 (@giacomofiorin, @jhenin)
- 509 Safer detection of Windows with recent Microsoft Visual Studio versions
https://github.com/Colvars/colvars/pull/509 (@akohlmey)
- 508 Update LAMMPS patching method to reflect Lepton availability
https://github.com/Colvars/colvars/pull/508 (@giacomofiorin)
- 497 Increase the precision of write_multicol
https://github.com/Colvars/colvars/pull/497 (@HanatoK)
- 496 Only perform MTS automatic enable/disable for timeStepFactor > 1
https://github.com/Colvars/colvars/pull/496 (@giacomofiorin)
- 493 Remove unused branch of quaternion input function
https://github.com/Colvars/colvars/pull/493 (@giacomofiorin)
- 489 Ensure there are spaces between the fields in the header
https://github.com/Colvars/colvars/pull/489 (@HanatoK)
- 487 Use map of output streams, and return references to its elements
https://github.com/Colvars/colvars/pull/487 (@giacomofiorin, @jhenin)
- 486 Remember first step of moving restraint
https://github.com/Colvars/colvars/pull/486 (@jhenin)
- 485 Add decoupling option for moving restraints
https://github.com/Colvars/colvars/pull/485 (@jhenin)
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 481 Make file-reading operations of input data abstractable
https://github.com/Colvars/colvars/pull/481 (@giacomofiorin)
Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
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2023-05-17 13:29:00 -04:00 |
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ed958d8aed
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Merge branch 'develop' into kim_adapt
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2023-05-15 02:01:01 -04:00 |
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2d18883e8b
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Merge pull request #3755 from jtclemm/doc-edits
Reorganization of the programming guide
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2023-05-13 17:22:41 -04:00 |
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c76e85c445
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Merge pull request #3770 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-05-13 15:19:13 -04:00 |
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d6d825258e
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Merge pull request #3771 from lammps/variable-current
Change how variables check if computes are current
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2023-05-12 19:26:36 -04:00 |
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96af466f4a
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as a few details to the discussion of programming languages and their standards
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2023-05-12 15:45:55 -04:00 |
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cd79276309
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small formatting tweaks
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2023-05-12 15:45:24 -04:00 |
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aa069b2cfb
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fix typos
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2023-05-12 15:44:54 -04:00 |
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9a8640ca1a
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Merge pull request #3767 from lammps/vector-variable
Vector-style variable enhancements
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2023-05-12 15:18:08 -04:00 |
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0abb217d59
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whitespace
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2023-05-12 15:13:29 -04:00 |
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b54d39adf9
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minor editing changes
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2023-05-12 11:18:07 -06:00 |
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dd3d4e2b50
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bump minimum requirement for building docs to python 3.8
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2023-05-10 19:09:13 -04:00 |
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7c4883704c
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upgrade sphinx-tabs
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2023-05-10 18:46:55 -04:00 |
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a92e0030e8
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whitespace
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2023-05-10 17:24:29 -04:00 |
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9890987eec
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Merge remote-tracking branch 'github/develop' into variable-current
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2023-05-10 16:53:49 -04:00 |
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ee5a300643
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updated doc for kim adapt
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2023-05-09 09:24:53 -05:00 |
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4c51264b15
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explain how to keep pairs in the neighbor list even if the scaling factor should be 0.0
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2023-05-09 08:24:02 -04:00 |
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820899cd5e
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use more obvious pair style dpd thermostat examples
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2023-05-08 11:51:30 -04:00 |
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200f740c06
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update variable doc page to explain new behavior
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2023-05-08 09:48:27 -06:00 |
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abe238ce61
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use correct spelling for semicolon
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2023-05-08 05:54:33 -04:00 |
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a6f60405b6
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resolve formatting issues and add a few style tweaks from languagetool.org
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2023-05-08 05:52:18 -04:00 |
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7342f27fb1
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clarify download info
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2023-05-06 22:40:58 -04:00 |
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7b46f15068
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use macOS consistently (missed a few places in the last round)
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2023-05-06 22:40:58 -04:00 |
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0cd95d64e2
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Merge pull request #3768 from jrgissing/fix_reaxff/species-variable_Nlimit
reax/species: variable input for Nlimit keyword
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2023-05-06 11:15:48 -04:00 |
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aa62a2a9cf
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Merge branch 'doc-edits' of https://github.com/jtclemm/lammps into doc-edits
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2023-05-05 11:44:32 -04:00 |
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56f06bc9e0
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Reordering styles by priority, misc clean ups
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2023-05-05 09:41:54 -06:00 |
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c328761c78
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Merge branch 'develop' into doc-edits
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2023-05-05 11:30:48 -04:00 |
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0de35dee29
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spelling
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2023-05-04 20:34:41 -04:00 |
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6ffa720f87
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Merge branch 'develop' into vector-variable
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2023-05-04 20:14:51 -04:00 |
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0b71371597
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reax/species: variable input for Nlimit keyword
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2023-05-04 20:10:13 -04:00 |
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5da1df5004
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add versionadded tag
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2023-05-04 20:08:36 -04:00 |
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93100adbe0
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debugging and doc pages
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2023-05-04 16:24:15 -06:00 |
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269f07a137
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fix a few more sphinx issues and inconsistencies
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2023-05-04 16:45:30 -04:00 |
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d4554fc89e
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Merge branch 'develop' into doc-edits
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2023-05-04 16:35:55 -04:00 |
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77ea3ed215
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reduce sphinx warnings
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2023-05-04 16:35:49 -04:00 |
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8fe4394ada
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spelling
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2023-05-04 16:04:08 -04:00 |
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042829c40d
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Start document about per-atom properties and atom data access
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2023-05-04 15:57:11 -04:00 |
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40f7c90474
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correct underline
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2023-05-04 15:56:31 -04:00 |
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a0d9854e11
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more thorough tests and PBC handling for compute stress/cartesian
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2023-05-04 03:46:18 -04:00 |
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c9cfc952aa
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polishing variable doc page and code
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2023-05-03 14:06:21 -06:00 |
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89d59fad61
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Merge branch 'develop' into collected-small-fixes
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2023-05-02 20:47:33 -04:00 |
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8054923941
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Merge pull request #3761 from lammps/count-types
New compute count/type command
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2023-05-02 20:44:55 -04:00 |
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7ab30aa468
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add versionadded tag
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2023-05-02 17:32:57 -04:00 |
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36632e3356
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Clarifying how BPM package works
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2023-05-02 14:28:17 -06:00 |
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e8a77c61ac
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whitespace
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2023-05-02 16:19:53 -04:00 |
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22eb09ee0f
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sunc with GHub version
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2023-05-02 13:44:04 -06:00 |
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aa4447413a
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expand to angles, dihedrals, impropers
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2023-05-02 13:39:37 -06:00 |
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eacb420e21
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whitespace
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2023-05-02 10:34:36 -04:00 |
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a2b74c8466
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small doc update
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2023-05-01 20:23:13 -04:00 |
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