v0.1.0a7

What's Changed

• fix(algo/crdgen): handle edge cases more gracefully by @jnooree in #388
• feat(algo/optim/bfgs): implement BFGS algorithm by @jnooree in #389
• feat(core/geometry): add option to consider reflection in qcp algorithm by @jnooree in #390
• feat(python/core/geometry): expose geometry utility functions by @jnooree in #391

Full Changelog: v0.1.0a6.post2...v0.1.0a7

v0.1.0a6.post2

What's Changed

• build: rework versioning scheme by @jnooree in #387

Full Changelog: v0.1.0a6.post1...v0.1.0a6.post2

v0.1.0a6.post1

What's Changed

• build(python): include numpy as a build-time dependency (for type stubs) by @jnooree in #386

Full Changelog: v0.1.0a6...v0.1.0a6.post1

v0.1.0a6

What's Changed

• fix(algo/guess): improve guessing algorithm by @jnooree in #359
• fix(fmt/pdb): strip occupancy and tempfactor by @jnooree in #363
• fix(fmt/smi): write pyrrole-like structure as [nH] by @jnooree in #365
• fix(algo/guess): refine conflict resolving logic for heteroatoms by @jnooree in #366
• fix(algo/guess): retry without torsion check if conflict resolution fail by @jnooree in #367
• feat(algo/optim/lbfgsb): implement L-BFGS-B algorithm by @jnooree in #374
• feat(core/geometry): implement alignment algorithms by @jnooree in #378
• chore(dev): bump clang-tools version to v19 by @jnooree in #379
• refactor: update more to clang tools v19 by @jnooree in #380
• feat(algo/crdgen): implement basic DG coordinate generation routine by @jnooree in #381
• feat(python/algo/crdgen): expose coordinate generator by @jnooree in #385

Full Changelog: v0.1.0a5...v0.1.0a6

v0.1.0a5

What's Changed

• fix(algo/guess): improve guessing algorithm on hybridization mismatch by @jnooree in #303
• ci: refactor conditions to be auto-merge compatible by @jnooree in #305
• ci: fix CI config (fixup of #305) by @jnooree in #307
• ci: remove path restrictions for auto merge by @jnooree in #309
• feat(python/core): add has_bond() interface by @jnooree in #322

Full Changelog: v0.1.0a4...v0.1.0a5

v0.1.0a4

What's Changed

• fix(fmt/smi): use correct bond order sum for smiles string by @jnooree in #299

Full Changelog: v0.1.0a3...v0.1.0a4

v0.1.0a3

What's Changed

• fix(fmt/smi): treat non-ring implicit aromatic bond as single bond by @jnooree in #288
• fix(python/core): fix bug on Molecule::clear* call with active mutator by @jnooree in #290
• fix(algo/guess2d): fix formal charge update for incorrect hybridization by @jnooree in #292
• fix(core,algo): improve aromaticity detection by @jnooree in #294
• fix(fmt/mol2): silence warning message when trailing blanks found by @jnooree in #296

Full Changelog: v0.1.0a2...v0.1.0a3

v0.1.0a2

What's Changed

• feat(python/fmt): throw with failed block by @jnooree in #243
• feat(fmt/sdf): implement SDF reader by @jnooree in #247
• feat(fmt/mol2): implement mol2 writer by @jnooree in #252
• docs: host docs on readthedocs by @jnooree in #253
• docs: update project metadata and documentation links by @jnooree in #254
• feat(fmt/mol2): make write_mol2 more multithreading friendly by @jnooree in #266
• ci: update config for bots (esp. pre-commit-ci) by @jnooree in #270
• feat(fmt/sdf): implement sdf writer by @jnooree in #259
• feat(python): mark iterables with corresponding types by @jnooree in #274
• feat(core): improve erase_hydrogens behavior by @jnooree in #280
• fix(fmt/mol2): escape whitespaces when writing by @jnooree in #281
• feat(fmt/smi): implement smiles writer by @jnooree in #282
• feat(python/fmt): create python writer interfaces by @jnooree in #285

New Contributors

• @pre-commit-ci made their first contribution in #262

Full Changelog: v0.1.0a1...v0.1.0a2

v0.1.0a1

What's Changed

• build(python): update ci and fix build issues by @jnooree in #239

Full Changelog: v0.1.0.dev6...v0.1.0a1

v0.1.0.dev6

What's Changed

• feat(python): provide more exhaustive python interface by @jnooree in #235
• build(cp312/docs): fix docs build on cp312 due to pkg_resources by @jnooree in #237

Full Changelog: v0.1.0.dev5...v0.1.0.dev6