Related Issues (20)
- 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
- Discrepancies in Orbital Energies between tblite Calculator and Stand-alone xtb HOT 2
- Use clearer name for number of unpaired electrons in ASE calculator
- Different SCC convergence behavior for xtb and tblite HOT 2
- Allow boolean values for logical arguments in Python API
- Provide string equivalents in Python for enumerator values in the C-API HOT 1
- Add possibility to set values in results object for restarting purposes
- Providing info on parallelization with `tblite` in the documentation HOT 1
- Question about parameter files in toml format HOT 1
- Overlap Matrix not available in result container/Conda release outdated HOT 1
- Add support for Python 3.12
- Request: Add ASE interface in the next conda build HOT 2
- Keywords compatibility XTB & TBLITE HOT 1
- Installation issue
- PTB
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from tblite.