📦 Uncategorized
- Added and run pre-commit hooks
- PR: 2
- Better Packaging
- PR: 3
- Minor fixes
- PR: 4
- Fix for multiprocessing with npz file
- PR: 6
- Adding datasets
- PR: 10
- Documentation
- PR: 8
- Basic unit conversion for experiments
- PR: 11
- New datasets
- PR: 16
- Isolated at en
- PR: 18
- Add func
- PR: 29
- Change format
- PR: 30
- Updated Dummy Dataset shape of energy stats
- PR: 32
- Merging tmqm branch
- PR: 33
- Improvements to Dummy Dataset
- PR: 34
- Refactoring
- PR: 38
- Qm9mx
- PR: 44
- Interaction Datasets
- PR: 40
- fixed error in base class
- PR: 49
- removed two comments and fixed progress bar
- PR: 50
- Interaction
- PR: 52
- Regression module for isolated atoms energies
- PR: 45
- Revmd17
- PR: 48
- SpiceV2
- PR: 51
- py3.8 compatibility, manual fixes to atom energies
- PR: 75
- Descriptors and some other stuff WIP
- PR: 67
- XYZ operations
- PR: 70
- Refactoring by p
- PR: 72
- Statistics abstraction pattern
- PR: 74
- `torch`/`jax` Dataloader support
- PR: 55
- Bug Fixes and Component-wise Force Simplification
- PR: 78
- Interaction dataset refactoring
- PR: 79
- Quality of Lifes changes
- PR: 80
- SpiceVL2
- PR: 81
- fix small bug with DES subsets
- PR: 82
- Float64 conversion
- PR: 83
- Atom energy classes
- PR: 85
- fix metcalf dataset energies and reupload
- PR: 91
- [WIP] Clean previous merge issues
- PR: 99
- Units improvements
- PR: 100
- Release and update main
- PR: 98
- fix: Remove compromised link to polyfill.io
- PR: 101
- Improvs
- PR: 106