v1.1.3

What's Changed

• Add citation.cff and update release version by @Cmurilochem in #68
• Prepare for 1.1.3 release by @Cmurilochem in #69

Full Changelog: v1.1.2...v1.1.3

v1.1.2

What's Changed

• Fix ubuntu test error by @Cmurilochem in #67

Full Changelog: v1.1.1...v1.1.2

v1.1.1

What's Changed

• Added HIMS workshop notebook by @Cmurilochem in #66
• Minor fixes to allow for full installation without pennylane by @Cmurilochem in #61
• Add default qchem filename and download notebook links to docs by @Cmurilochem in #65

Full Changelog: v1.1.0...v1.1.1

v1.1.0

What's Changed

• Extend VQE to include orbital optimization by @Cmurilochem in #59

Full Changelog: v1.0.0...v1.1.0

v1.0.0

What's Changed

• Added PySCF-ASE calculator and provisory tests by @Cmurilochem in #9
• Added provisory pre-commit hooks by @Cmurilochem in #12
• Draft ROSE-ASE calculator by @Cmurilochem in #13
• Added DIRAC-ASE calculator by @Cmurilochem in #16
• Implemented QCSchema as a new qc2 data format with test cases using DIRAC & PySCF by @Cmurilochem in #20
• Add Qiskit and Pennylane extensions by @Cmurilochem in #22
• Refactoring qc2Data class by @Cmurilochem in #27
• remove file by @NicoRenaud in #29
• Refactor ASE base class and ASE calculators by @Cmurilochem in #31
• Correct cicd and imports by @Cmurilochem in #39
• Fix in build.yml by @Cmurilochem in #40
• Dev psi4 calculator by @Cmurilochem in #41
• Fix CI/CD by @Cmurilochem in #42
• Refactor ROSE calculator by @Cmurilochem in #35
• Fix in ROSE tests by @Cmurilochem in #44
• CI/CD fixes by @Cmurilochem in #43
• Format docstrings and add sphinx docs by @Cmurilochem in #47
• Dev online docs by @Cmurilochem in #54

New Contributors

• @Cmurilochem made their first contribution in #9
• @NicoRenaud made their first contribution in #29

Full Changelog: https://github.com/qc2nl/qc2/commits/v1.0.0