v0.4.8

v0.4.8

Changes

• Opt -> Arg in arguments
• added a parse_filetype function.

small release to check workflows

v0.4.7

What's Changed

• all hope to the workflow gods by @adam-kerrigan in #158
• Workflow update by @adam-kerrigan in #159
• took VoxelMap out of the box by @adam-kerrigan in #160

Full Changelog: v0.4.6...v0.4.7

v0.4.6

Features

• Added a method for calculating the Laplacian at a point.
• Added way to calculate the error in the partitioning from the Laplacian.

Changes

• Voronoi now stores the volume of the Voronoi cell.
• Removed clap as a dependancy.
• Changed the flags for file type to -f --file_type from -t --type.
• Changed the short flag for threads to -t from -J.
• Removed indicatif and atomic-counter as dependancies.
• Removed regex from dependancies.
• Progress bars are now created inside functions and whether they are shown is optional.
• Added a new silent flag: -x --silent.

v0.4.5

Changes

• Removed the need of passing a density to the calculate_bader_volume_radius function.
• Changed the name of calculate_bader_volume_radius to calculate_bader_volumes_and_radii.
• Changed AtomVoxelMap to VoxelMap as there are no longer two VoxelMap variants.
• removed the VoxelMap triat.
• Changed the name of VoxelMap.boundary_iter() to VoxelMap.weight_iter().
• Added VoxelMap.maxima_len() and VoxelMap.weight_len().
• Removed anyhow for the error management.
• Changed the return of invert_lattice to Option as there is only one way it can fail.

v0.4.4

Bug fix

• Removed index deletion in maxima finding

v0.4.3

Changes

• Removed the option to run at higher verbosities, will instead throw an error if maxima is far from atom.
• Added flag to pass to bca to control the distance at which the maxima distance error is thrown.
• Now runs with 1E-6 vacuum tolerance as default.
• Reduced memory usage of VoxelMap.
• Split out sum_bader_densities to calculate_bader_density and calculate_bader_volume_radius

v0.4.2

Changes

• Updated dependancies and fixed the breaking changes associated with them.
• Bumped the minimum rust version required.

v0.4.1

Changes

• Moving to allow python bindings by separating functions and making structs more streamlined.
• Switch the entire analysis section to functions rather than a struct.
• Threaded charge summing, assigning maxima to atoms and the new maxima finding function.
• Lots of moving around of functions and changing outcomes, i.e, to_cartesian now returns cartesian coordinates.
• Updated to Clap v3.
• Created a VoxelMap Trait.

Features

• Added a nearest neighbour function.

v0.4.0

Changes

• VoxelMap now handles the running of the bader calculation, using VoxelMap::calc().

v0.3.2

Features

• Writing of the charge density is now suppported

Changes

• Changed how the maxima and weights are stored for the boundary voxels.
• Memory optimisations (issue: #30)