Releases · autoatml/autoplex

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