Cvpack

Latest version: v0.12.1

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0.12.0

What's Changed
* Converts numpy numbers to allow serialization by craabreu in https://github.com/RedesignScience/cvpack/pull/86
* Improves parameter handling in meta-collective variables by craabreu in https://github.com/RedesignScience/cvpack/pull/87
* Adds method to get default values of meta-cv parameters by craabreu in https://github.com/RedesignScience/cvpack/pull/88
* Allows attribute redirection to wrapped OpenMM forces by craabreu in https://github.com/RedesignScience/cvpack/pull/90
* Introduces the `reporting` subpackage by craabreu in https://github.com/RedesignScience/cvpack/pull/89
* Removes self-inspection of constructor arguments by craabreu in https://github.com/RedesignScience/cvpack/pull/91
* Includes PathCV that uses reference structures as milestones by craabreu in https://github.com/RedesignScience/cvpack/pull/93
* Fixes bug in path cv test by craabreu in https://github.com/RedesignScience/cvpack/pull/94
* Includes shortest distance collective variable by craabreu in https://github.com/RedesignScience/cvpack/pull/95
* Improves documentation of default values by craabreu in https://github.com/RedesignScience/cvpack/pull/96


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.11.1...v0.12.0

0.11.1

What's Changed
* Removes dangerous class modification by craabreu in https://github.com/RedesignScience/cvpack/pull/85


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.11.0...v0.11.1

0.11.0

What's Changed
* Removes 'digits' option from CV evaluators (breaks API) by craabreu in https://github.com/RedesignScience/cvpack/pull/69
* Improves registration of serializable objects by craabreu in https://github.com/RedesignScience/cvpack/pull/70
* Improves public API by craabreu in https://github.com/RedesignScience/cvpack/pull/71
* Improves handling of units of measurement by craabreu in https://github.com/RedesignScience/cvpack/pull/72
* Allows defining CV names at construction time by craabreu in https://github.com/RedesignScience/cvpack/pull/74
* Fixes normalization issue in RMSD-content CVs by craabreu in https://github.com/RedesignScience/cvpack/pull/75
* Implements a class for meta-collective variables by craabreu in https://github.com/RedesignScience/cvpack/pull/76
* Moves unit and serialization functionalities to subpackages by craabreu in https://github.com/RedesignScience/cvpack/pull/77
* Lower and upper bound specification required for periodic CVs by craabreu in https://github.com/RedesignScience/cvpack/pull/78
* Automatically replace non-serializable objects at CV registry by craabreu in https://github.com/RedesignScience/cvpack/pull/79
* Allows global parameters to be used in custom functions by craabreu in https://github.com/RedesignScience/cvpack/pull/80
* Exposes the base `CollectiveVariable` class by craabreu in https://github.com/RedesignScience/cvpack/pull/81
* Includes a collective variable reporter for OpenMM simulations by craabreu in https://github.com/RedesignScience/cvpack/pull/82
* Sets Reporter as standalone class by craabreu in https://github.com/RedesignScience/cvpack/pull/83
* Adds the ability to report context parameter values by craabreu in https://github.com/RedesignScience/cvpack/pull/84


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.10.0...v0.11.0

0.10.0

What's Changed
* Includes wrapper for converting OpenMM Force objects into CVPack CVs by craabreu in https://github.com/RedesignScience/cvpack/pull/67
* Fixes issue with PathInCVSpace by craabreu in https://github.com/RedesignScience/cvpack/pull/68
* Adds option to scale attraction strength of contrasting group by craabreu in https://github.com/RedesignScience/cvpack/pull/66


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.9.0...v0.10.0

0.9.0

What's Changed
* Provides safe YAML serialization by craabreu in https://github.com/RedesignScience/cvpack/pull/59
* Adds includeHydrogens option in ResidueCoordination by craabreu in https://github.com/RedesignScience/cvpack/pull/60
* Fixes issue with multiple custom functions by craabreu in https://github.com/RedesignScience/cvpack/pull/61
* Defines periods of periodic collective variables by craabreu in https://github.com/RedesignScience/cvpack/pull/62
* Adds collective variable for measuring path progress/deviation in CV space by craabreu in https://github.com/RedesignScience/cvpack/pull/63
* Adds contrast-group option to AttractionStrength by craabreu in https://github.com/RedesignScience/cvpack/pull/64
* Disregards contrast-group attraction when computing reference value by craabreu in https://github.com/RedesignScience/cvpack/pull/65


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.8.0...v0.9.0

0.8.0

What's Changed
* Fixes GH Actions workflows by craabreu in https://github.com/RedesignScience/cvpack/pull/53
* Implements composite RMSD with concerted-rotation alignment by craabreu in https://github.com/RedesignScience/cvpack/pull/54
* Code cleanup by craabreu in https://github.com/RedesignScience/cvpack/pull/55
* Makes RMSD compatible with CompositeRMSD (breaks API) by craabreu in https://github.com/RedesignScience/cvpack/pull/56
* Sets up deployment of version-specific documentation by craabreu in https://github.com/RedesignScience/cvpack/pull/57
* Fix GH actions workflows by craabreu in https://github.com/RedesignScience/cvpack/pull/58


**Full Changelog**: https://github.com/RedesignScience/cvpack/compare/v0.7.0...v0.8.0

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