AtomPacker v0.2.0

AtomPacker

AtomPacker is a Python package for packing nanoclusters into supramolecular cages. It includes tools for detecting cavities in molecular structures, packing nanoclusters into these cavities, summarizing cluster characteristics (e.g., diameters, number of atoms), and exporting the structures of cavities and clusters.

What's Changed

• Bump black from 23.12.1 to 24.4.2 by @dependabot in #7, #9, #11, #17, #20, #22
• Bump pandas from 2.2.0 to 2.2.2 by @dependabot in #13, #19
• Bump pykvfinder from 0.6.12 to 0.6.14 by @dependabot and @jvsguerra in #24, #31
• Bump pytest from 7.4.4 to 8.2.2 by @dependabot in #8, #14, #15, #16, #23, #25, #27
• Integrate ASE package to AtomPacker by @jvsguerra in #31

New Contributors

• @dependabot made their first contribution in #7

Full Changelog: v0.1.0...0.2.0