AtomPacker v0.5.1

AtomPacker

AtomPacker is a Python package for packing nanoclusters into supramolecular cages. It includes tools for detecting cavities in molecular structures, identifying openings, 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 pytest from 8.4.1 to 8.4.2 by @dependabot[bot] in #69
• Handle maximum diameter calculation for different cluster sizes

Full Changelog: 0.5.0...0.5.1

AtomPacker v0.5.0

AtomPacker

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

Full Changelog: 0.4.4...0.5.0

AtomPacker v0.4.4

AtomPacker

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

Full Changelog: 0.4.3...0.4.4

AtomPacker v0.4.3

AtomPacker

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

Full Changelog: 0.4.2...0.4.3

AtomPacker v0.4.2

AtomPacker

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

Full Changelog: 0.4.1...0.4.2

AtomPacker v0.4.1

AtomPacker

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

Full Changelog: 0.4.0...0.4.1

AtomPacker v0.4.0

AtomPacker

AtomPacker is a Python package for packing nanoclusters into supramolecular cages. It includes tools for detecting cavities in molecular structures, identifying openings, 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

• Update AtomPacker to v0.4.0 by @jvsguerra in #67
• Bump flake8 from 7.1.1 to 7.3.0 by @dependabot[bot] in #66

Full Changelog: 0.3.1...0.4.0

AtomPacker v0.3.1

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 flake8 from 7.1.0 to 7.1.1 by @dependabot in #45
• Bump black from 24.4.2 to 24.8.0 by @dependabot in #46
• Bump sphinx from 8.1.0 to 8.1.3 by @dependabot in #58
• Bump sphinx-rtd-theme from 3.0.1 to 3.0.2 by @dependabot in #59
• Add bounding box to packing by @jvsguerra in #65
• Bump ase from 3.23.0 to 3.24.0 by @dependabot in #62
• Bump pytest from 8.3.3 to 8.3.4 by @dependabot in #61
• Bump mdanalysis from 2.7.0 to 2.8.0 by @dependabot in #60

Full Changelog: 0.3.0...0.3.1

AtomPacker v0.3.0

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 biopython from 1.83.0 to 1.84 by @dependabot in #32
• Add grid-search optimization for rotation and translation, and filter clashing atoms in nanocluster by @jvsguerra in #43

Full Changelog: 0.2.1...0.3.0

AtomPacker v0.2.1

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.

Full Changelog: 0.2.0...0.2.1