Related Issues (20)
- FPM compilation fails due to new version of toml-f
- Convergence of GFNn in PBC mode
- Compatibility issue with Pytorch HOT 8
- Properties do not appear to be affected by `Atoms.get_initial_magnetic_moments()` HOT 2
- Suggestion: Raise warning in ASE calculator if `_uhf` is not valid HOT 1
- python API hangs on cluster during `res.dict()`
- Energy mismatch between tblite and xtb HOT 2
- Pip install support for Mac and (stretch goal) Windows HOT 8
- `tblite` does not work properly if installed alongside `torch-2.0.1` HOT 3
- 0.3.0 fails to build with toml-f-0.4.1: Error: Component 'output' at (1) is a PRIVATE component of 'toml_serializer' HOT 3
- can't import TBLite in freshly created conda environment HOT 1
- Spin-polarized xTB in ASE calculator HOT 5
- Solvent and GFN-FF support HOT 3
- Issue with TBLite Calculator in ASE for Multi-layer Systems
- The tblite ASE calculator interface does not properly handle `KeyboardException` (Ctrl+C) HOT 1
- More open licenses for the API HOT 3
- The ASE calculator cannot be used with ASE optimizers due to recent upstream breaking changes HOT 2
- Different solvation energies in tblite and xtb HOT 1
- Program parallelism HOT 5
- Compilation issue, stuck at lapack HOT 3
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from tblite.