v0.0.1

This is the first release of autoplex (v0.0.1). Currently, autoplex includes all functionality to generate data, perform automatic fits, and benchmark our models for harmonic phonon calculations.

What's Changed

• Initial PR to fill files with code by @QuantumChemist in #4
• Fix failing unit tests by @QuantumChemist in #12
• bug fixes and unit test fixes by @QuantumChemist in #17
• Combine Complete Flow and add data flow by @JaGeo in #21
• Add options for more benchmark structures to phonon benchmarks by @JaGeo in #22
• add adapted makers by @naik-aakash in #23
• Code cleanup by @naik-aakash in #25
• Revert "Add files via upload" by @naik-aakash in #27
• Fix inconsistent settings bulk relax runs (ISMEAR=0) by @naik-aakash in #29
• Added config_type keyword to extended xyz files and additional required changes by @QuantumChemist in #30
• Doc framework by @naik-aakash in #32
• Add new code structure by @JaGeo in #34
• Merge mlip_fitting code from Yuanbin into autoplex by @QuantumChemist in #35
• Mlip fitting by @YuanbinLiu in #26
• remove mlip by @JaGeo in #36
• Update general guidelines by @naik-aakash in #40
• Update README.md by @vlderinger in #41
• Refactoring of autoplex by @naik-aakash in #38
• Reduce test splits by @JaGeo in #43
• New data generation jobs by @nfragapane in #48
• Revert "New data generation jobs" by @nfragapane in #49
• More features, improving the unit tests and fixing related issues by @QuantumChemist in #47
• New data generation jobs by @nfragapane in #50
• add md files for code examples by @naik-aakash in #55
• Integration of code for fitting potentials by @YuanbinLiu in #51
• Integrate fits of new potentials by @JaGeo in #57
• Further adjustments by @QuantumChemist in #53
• Further adjustments by @QuantumChemist in #61
• Regularisation cleanup by @MorrowChem in #67
• Update contributors.md by @JaGeo in #63
• Docstrings and documentation by @QuantumChemist in #65
• Fully Integrate all MLIPs by @QuantumChemist in #74

New Contributors

• @QuantumChemist made their first contribution in #4
• @JaGeo made their first contribution in #21
• @YuanbinLiu made their first contribution in #26
• @vlderinger made their first contribution in #41
• @nfragapane made their first contribution in #48
• @MorrowChem made their first contribution in #67

Full Changelog: https://github.com/JaGeo/autoplex/commits/v0.0.1