Related Issues (20)
- Benchmark speed
- Make sure the calculator uses the optimized mol if xtbopt=True HOT 1
- Check windows installation HOT 1
- bond order calculation when calling run_xtb_calc
- covalent bond check between openbabel & xtb
- Add WBOs to test_calculator.py
- Provide single-task models for all endpoints
- Profile code via vTune
- Independent results for 3 runs of EGNN over QM9
- Set xTB environment variables automatically
- Parallelize xtb code
- Remove `offset_idx` function argument in calculator
- xtb refactor for fully-connected graph HOT 2
- add ignore_checks flag in calculator
- tarfile.ReadError HOT 3
- Installation: Docker image missing libXau.so.6 HOT 1
- Support for python 3.9 and deprecate 3.7
- E_gap doesn't always equal E_lumo - E_homo HOT 1
- Using QMugs as a Pytorch Geometric dataset HOT 1
- Cannot download files HOT 4
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