0.17.1

What's Changed

Features

• Update README graphic by @daico007 in #1178
• Add option to reset child labels in Compound.remove() by @jaclark5 in #1173
• Periodic polymer by @jaclark5 in #1170

Bugfixes

• Attempt to fix docs build by @daico007 in #1169
• Fix failing doc build by @daico007 in #1177

Maintenance

• Bump to python 3.12 by @CalCraven in #1180
• [pre-commit.ci] pre-commit autoupdate by https://github.com/pre-commit-ci in #1167, #1176, #1181, #1183, #1184
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1184

Full Changelog: 0.17.0...0.17.1

mBuild 0.17.0

Features

• Add export to RDKIT to allow for chemdraw style visualization. by @chrisiacovella in #1137
• Add check_box_size option for add method in Compound.add() by @daico007 in #1149
• Add new default option for combining_rule in Compound.save() by @daico007 in #1153
• Added ability to adjust bead_size by @jaclark5 in #1158
• Speed up json loader by @daico007 in #1163

Bug fixes

• fixed the tree print issue by @GuiLingfeng in #1155

Maintenance

• Fix Docker build by @daico007 in #1147
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1148, #1151, #1154, #1161, #1164, #1165
• Update deprecated syntax in CI.yml by @daico007 in #1160

New Contributors

• @GuiLingfeng made their first contribution in #1155

Full Changelog: 0.16.4...0.17.0

mBuild 0.16.4

Features

• Revised load_xyz function by @chrisiacovella in #1140
• Add new option for packing.solvate by @daico007 in #1144

Bug fixes

• Fix Treelib test by @daico007 in #1142

Maintenance

• Added extensions to savers doc string by @CalCraven in #1146

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1136, #1145

Full Changelog: 0.16.3...0.16.4

mBuild 0.16.3

What's Changed

Features

• Support GSD >= 2.9 by @chrisjonesBSU in #1131
• Turn off infer_residues for when converting to parmed by @daico007 in (#1129, #1134, #1135)

Full Changelog: 0.16.2...0.16.3

mBuild 0.16.2

Features

• speeding up add function for large compounds by @chrisiacovella in #1107
• Reduce charge particle warnings; add static particle_charge method by @chrisjonesBSU in #1109
• Extend ordering of rb torsions written out from parmed structure by @CalCraven in #1112
• New water box recipe by @chrisiacovella in #1115
• Add 2d checkered pattern by @daico007 in #1118

Bug fixes

• Fix lammps impropers docstring by @daico007 in #1120
• fixed freud bond issue by @chrisiacovella in #1127

Maintenance

• Add networkx to environment.yml by @daico007 in #1103
• Add testing for py3.10 and 3.11 by @daico007 in #1110
• Attempt to fix readthedocs build by @daico007 in #1105
• Use list to store compound.children by @daico007 in #1121
• Maintenance task by @daico007 in #1123
• handle hoomd 4 by @daico007 in #1128

Full Changelog: 0.16.1...0.16.2

mBuild 0.16.1

Features

• Replaced bondgraph with networkx by @chrisiacovella in #1087
• Write LJ parameters with 5 decimal places instead of 3 with MCF writer. by @rwsmith7531 in #1095
• Add "metal" Unit for Lammps by @thangckt in #1098
• Print the hierarchy of a compound by @chrisiacovella in #1097

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1099

New Contributors

• @thangckt made their first contribution in #1098

Full Changelog: 0.16.0...0.16.1

mBuild 0.16.0

Features

• Add smiles string conversion using pybel backend by @daico007 in #1056
• Trim coordinate_transform.py, new features for spin method by @daico007 in #1054
• Updates to energy minimization routines by @chrisiacovella in #1061, #1076, #1078.
• Produce n=2 when ports are not capped by @jaclark5 in #1069
• Add more notes about unit conversions to the hoomd functions by @chrisjonesBSU in #1062
• Reorder bond, angle, and dihedral in write_lammpsdata by @jaclark5 in #1071
• Lammps molecule number by @jaclark5 in #1073
• Lammps lj unit charges by @jaclark5 in #1086
• Clearer error message for fill_region by @RainierBarrett in #1088

Bugfixes

• Fix bug related to get_boundingbox() by @daico007 in #1059
• Patches for element reading in lattice builder by @CalCraven in #1066

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1053, #1058, #1063, #1074 #1075, #1079, #1083, #1089
• Turn off fail-fast by @daico007 in #1067
• drop py3.7 from testing by @daico007 in #1055
• Migrate GOMC and CHARMM writer by @daico007 in #1064

New Contributors

• @jaclark5 made their first contribution in #1069
• @RainierBarrett made their first contribution in #1088

Full Changelog: 0.15.1...0.16.0

mBuild 0.15.1

Features

• Default mass and charge of Compound to None by @daico007 in #1047
• Add refer_inhierarchy to gmso conversion by @daico007 in #1051
• Dihedral rotator function by @uppittu11 in #1039

Bug fixes

• Fix for bug with mbuild missing edges in bond graph by @CalCraven in #1049

Maintenance

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1042

Full Changelog: 0.15.0...0.15.1

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

mBuild 0.14.2

Features

• Add CITATION.cff file for easier repo citation by @justinGilmer in #1014, #1017, #1018

Bug fixes

• Add missing file extensions in MANIFEST by @umesh-timalsina in #1016
• Change syntax to remove ghost ports by @daico007 in #995

Maintenance

• Exclude setup.cfg by @justinGilmer in #1015

Full Changelog: 0.14.1...0.14.2