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
Contributors
JaGeo, YuanbinLiu, and 5 other contributors