v0.12.0

What's Changed

• Converts numpy numbers to allow serialization by @craabreu in #86
• Improves parameter handling in meta-collective variables by @craabreu in #87
• Adds method to get default values of meta-cv parameters by @craabreu in #88
• Allows attribute redirection to wrapped OpenMM forces by @craabreu in #90
• Introduces the reporting subpackage by @craabreu in #89
• Removes self-inspection of constructor arguments by @craabreu in #91
• Includes PathCV that uses reference structures as milestones by @craabreu in #93
• Fixes bug in path cv test by @craabreu in #94
• Includes shortest distance collective variable by @craabreu in #95
• Improves documentation of default values by @craabreu in #96

Full Changelog: v0.11.1...v0.12.0

v0.11.1

What's Changed

• Removes dangerous class modification by @craabreu in #85

Full Changelog: v0.11.0...v0.11.1

v0.11.0

What's Changed

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

Full Changelog: v0.10.0...v0.11.0

v0.10.0

What's Changed

• Includes wrapper for converting OpenMM Force objects into CVPack CVs by @craabreu in #67
• Fixes issue with PathInCVSpace by @craabreu in #68
• Adds option to scale attraction strength of contrasting group by @craabreu in #66

Full Changelog: v0.9.0...v0.10.0

v0.9.0

What's Changed

• Provides safe YAML serialization by @craabreu in #59
• Adds includeHydrogens option in ResidueCoordination by @craabreu in #60
• Fixes issue with multiple custom functions by @craabreu in #61
• Defines periods of periodic collective variables by @craabreu in #62
• Adds collective variable for measuring path progress/deviation in CV space by @craabreu in #63
• Adds contrast-group option to AttractionStrength by @craabreu in #64
• Disregards contrast-group attraction when computing reference value by @craabreu in #65

Full Changelog: v0.8.0...v0.9.0

CVPack v0.8.0

What's Changed

• Fixes GH Actions workflows by @craabreu in #53
• Implements composite RMSD with concerted-rotation alignment by @craabreu in #54
• Code cleanup by @craabreu in #55
• Makes RMSD compatible with CompositeRMSD (breaks API) by @craabreu in #56
• Sets up deployment of version-specific documentation by @craabreu in #57
• Fix GH actions workflows by @craabreu in #58

Full Changelog: v0.7.0...v0.8.0

CVPack v0.7.0

What's Changed

• Allows AttractionStrength extract reference value from a context by @craabreu in #45
• Reduces testing time of sheet rmsd content CV by @craabreu in #46
• Adds method to set unused force group by @craabreu in #47
• Improves AtomicFunction and CentroidFunction CV (breaks API) by @craabreu in #48
• Improves performance of unit tests by @craabreu in #49
• Fixes NumberOfContacts CV (breaks API) by @craabreu in #50
• Allows reference value redefinition for normalizing residue coordination by @craabreu in #51
• Enhances effective mass calculation by ignoring null forces by @craabreu in #52

Full Changelog: v0.6.1...v0.7.0

CVPack v0.6.0

What's Changed

• Adds new keyword argument to AttractionStrength by @craabreu in #38
• Extends residue sequence support in Helix RMSD content by @craabreu in #39
• Changes step function definition in helix RMSD content cv by @craabreu in #40
• Adds beta-sheet RMSD content CV for a sequence of residues by @craabreu in #41

Full Changelog: v0.5.2...v0.6.0

CVPack v0.5.2

What's Changed

• Adds named parameter option to CentroidFunction by @craabreu in #36

Full Changelog: v0.5.1...v0.5.2

CVPack v0.5.1

• Fixes dependency issues