mBuild 0.15.0

Features

• Add is_independent() method for compound by @daico007 in #1020
  • Identify if a compound has bonds to compounds outside of its hierarchy.
• Add method to flatten an mbuild compound by @daico007 in #1027
  • Take a hierarchical structure and reduce it to just a single container compound containing particles.
• improve performance of is_independent by @daico007 in #1037
  • Check neighborlist for particle in self.particles() as an iterator, instead of particle in self to improve performance of molecule identification.
• Add an attribute that tracks the number of bonds a particle is involved in by @chrisjonesBSU in #1024
  • Self.n_bonds checks the number of bonds within a compound’s children. This returns a value of 0 for particles, as they have no children. To check for valency, self.n_direct_bonds can be useful to add ports or bonds into a compound.
• Modify bond graph to include independent particle by @daico007 in #1036
  • The bond graph would only include particles that are members of bonds. This leaves out particles in the bond graph which are point particles, such as coarse grained beads or point atoms in a lattice.

Bug Fixes

• Propagate kwargs in mb.load when backend is gmso. Fix #1034 by @umesh-timalsina in #1035
• Update port.access_labels by @daico007 in #1032

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in (#1021, #1026, #1040)
• Switch from Azure to GHA by @daico007 in #1033

Full Changelog: 0.14.2...0.15.0