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

AtomPacker v0.1.0

AtomPacker

AtomPacker is a Python package designed for efficiently packing nanoparticle atoms into supramolecular cages. This release introduces two pipelines for packing nanoparticle atoms inside a supramolecular cage:

1. Freely Packing and Filtering: Utilize Packmol to pack nanoparticle atoms freely and filter them inside the cavity.
2. Boundary-Constrained Packing and Filtering: Employ Packmol within a boundary to pack nanoparticle atoms and filter them inside the cavity.

What's Changed

• New api by @jvsguerra in #1

New Contributors

• @jvsguerra made their first contribution in #1

Full Changelog: https://github.com/jvsguerra/AtomPacker/commits/v0.1.0