Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[Unreleased]

[0.7.2] - 2022-08-23

Fixed

Calculation of p values of point clouds for Dispersion now works
Updated PyVista calls to be consistent with changes in their API
Added py.typed for compatibility with other typed code

[0.7.1] - 2022-06-27

Fixed

Fixed type errors related to ConformerEnsemble and Python 3.8

[0.7.0] - 2022-06-22

Added

Added SolidAngle for solid angle calculations.

[0.6.0] - 2022-03-28

Added

Add capacity to Boltzmann average 1D arrays in ConformerEnsemble
ConeAngle now uses libconeangle as default with the internal algorithm as backup.
Added BiteAngle for bite angle calculations.

Fixed

XTB.get_fukui, affecting the varieties "electrophilicity" (wrong sign), "nucleophilicity" (wrong sign), "radical" (wrong number) and "local_electrophilicty" (wrong number)
Error when ConformerEnsemble was initiated with connectivity_matrix=None
Interface to be compatible with version 3 of dftd4.

Removed

D3Grimme calculator due to removal from dftd4. The internal D3Calculator remains.

[0.5.5] - 2021-10-07

Fixed

Fixed bug with ConformerEnsemble.from_crest with only one structure in the ensemble
Fixed bug with ConformerEnsemble.from_ob_ga when generating RDKit mol

[0.5.4] - 2021-07-13

Fixed

Fixed bug with io.write_xyz and multiple structures

[0.5.3] - 2021-04-29

Fixed

Typing of external dependencies to allow conda-forge install

[0.5.2] - 2021-04-28

Added

First public release. Changelog use starts here.

Deprecated

BuriedVolume.percent_buried_volume. Use BuriedVolume.fraction_buried_volume instead.percent_buried_volume will be reintroduced later with the proper meaning.