Release History¶
Releases will eventually follow the major.minor.micro
scheme recommended by
PEP440, where
major
increments denote a change that may break API compatibility with previousmajor
releasesminor
increments add features but do not break API compatibilitymicro
increments represent bugfix releases or improvements in documentation
All early releases however will simply recieve a micro
version bump regardless of
how major the changes may be.
0.0.4 - Initial Support for Non-SMIRNOFF FFs¶
This release adds initial support for estimating property data sets using force fields
not based on the SMIRNOFF
specification. In particular, initial AMBER force field support
has been added, along with a protocol which applies said force fields using tleap
.
New Features¶
PR #96: Adds a mechanism for specifying force fields not in the
SMIRNOFF
spec.PR #99: Adds support for applying
AMBER
force field parameters throughtleap
PR #111: Protocols now stream trajectories from disk, rather than pre-load the whole thing.
PR #112: Specific types of protocols can now be easily be replaced using
WorkflowOptions
.PR #117: Adds support for converting
PhysicalPropertyDataSet
objects topandas.DataFrame
.
Bugfixes¶
Breaking Changes¶
PR #96: The
PropertyEstimatorClient.request_estimate(force_field=...
argument has been renamed toforce_field_source
.
Migration Guide¶
This release contained several public API breaking changes. For the most part, these can be remedied by the follow steps:
Change all instances of
PropertyEstimatorClient.request_estimate(force_field=...)
toPropertyEstimatorClient.request_estimate(force_field_source=...)
0.0.3 - ExcessMolarVolume and Typing Improvements¶
This release implements a number of bug fixes and adds two key new features, namely built in support for estimating excess molar volume measurements, and improved type checking for protocol inputs and outputs.
New Features¶
Bugfixes¶
PR #94: Fixes exception when testing equality of
ProtocolPath
objects.PR #100: Fixes precision issues when ensuring mole fractions are <= 1.0.
PR #102: Fixes replicated input for children of replicated protocols.
PR #105: Fixes excess properties weighting by the wrong mole fractions.
PR #107: Fixes excess properties being converged to the wrong uncertainty.
PR #108: Fixes calculating MBAR gradients of reweighted properties.
Breaking Changes¶
PR #98:
Substance.get_amount
renamed toSubstance.get_amounts
and now returns an immutablefrozenset
ofAmount
objects, rather than a singleAmount
.PR #104: The
DivideGradientByScalar
,MultiplyGradientByScalar
,AddGradients
,SubtractGradients
andWeightGradientByMoleFraction
protocols have been removed. TheWeightQuantityByMoleFraction
protocol has been renamed toWeightByMoleFraction
.
Migration Guide¶
This release contained several public API breaking changes. For the most part, these can be remedied by the follow steps:
Change all instances of
Substance.get_amount
toSubstance.get_amounts
and handle the newly returned frozenset of amounts, rather than the previously returned single amount.Replace the now removed protocols as follows:
DivideGradientByScalar
->DivideValue
MultiplyGradientByScalar
->MultiplyValue
AddGradients
->AddValues
SubtractGradients
->SubtractValues
WeightGradientByMoleFraction
->WeightByMoleFraction
WeightQuantityByMoleFraction
->WeightByMoleFraction
0.0.2 - Replicator Quick Fixes¶
A minor release to fix a number of minor bugs related to replicating protocols.
0.0.1 - Initial Release¶
The initial pre-alpha release of the framework.