v0.2.2

What's Changed

• Add tests for graph modification workflow (ASE → networkx → modify → ASE/rdkit) by @Copilot in #90
• Add DeepWiki badge to README by @PythonFZ in #91
• Remove --recursive by @PythonFZ in #92
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #88
• Bump version from 0.2.1 to 0.2.2 by @PythonFZ in #95
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #94
• JOSS manuscript by @PythonFZ in #48
• add CITATION.cff by @PythonFZ in #96

New Contributors

• @Copilot made their first contribution in #90

Full Changelog: v0.2.1...v0.2.2

v0.2.1

What's Changed

• use packmol from PyPI by @PythonFZ in #87

Full Changelog: v0.2.0...v0.2.1

v0.2.0

What's Changed

• Update README.md by @PythonFZ in #67
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #66
• update README to include all requried import statemtns by @PythonFZ in #70
• improve julia / packmol detection by @PythonFZ in #74
• improve pack by @PythonFZ in #75
• fix: automatically handle None bond orders in ase2rdkit by @PythonFZ in #77
• rename rdkit2ase to molify by @PythonFZ in #79
• update documentation by @PythonFZ in #80
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #76
• release preperation by @PythonFZ in #85
• Update README links for molify project by @PythonFZ in #86

Full Changelog: v0.1.13...v0.2.0

molify v0.0.1a2

What's Changed

• Update README.md by @PythonFZ in #67
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #66
• update README to include all requried import statemtns by @PythonFZ in #70
• improve julia / packmol detection by @PythonFZ in #74
• improve pack by @PythonFZ in #75
• fix: automatically handle None bond orders in ase2rdkit by @PythonFZ in #77
• rename rdkit2ase to molify by @PythonFZ in #79
• update documentation by @PythonFZ in #80

Full Changelog: v0.1.13...v0.0.1a2

v0.1.13

What's Changed

• ensure select atoms grouped is in order by @PythonFZ in #65

Full Changelog: v0.1.12...v0.1.13

v0.1.12

What's Changed

• get_center_of_mass by @PythonFZ in #56
• Generics in connectivity by @PythonFZ in #58
• add selection example for boxes by @PythonFZ in #60
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in #51
• Add advanced atom selection and visualization functions by @PythonFZ in #63

Full Changelog: v0.1.11...v0.1.12

v0.1.11

What's Changed

• v0.1.11 by @PythonFZ in #55

Full Changelog: v0.1.10...v0.1.11

v0.1.10

What's Changed

• Add test for partial suggestions by @PythonFZ in #52
• add vesin and pbc flag by @PythonFZ in #53

Full Changelog: v0.1.9...v0.1.10

v0.1.9

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #41
• Improve bond guess by @PythonFZ in #50

Full Changelog: v0.1.8...v0.1.9

v0.1.8

What's Changed

• introduce separate argument for substructure matching by @PythonFZ in #42
• Docs by @PythonFZ in #45
• documentation update by @PythonFZ in #47

Full Changelog: v0.1.7...v0.1.8