Issues
- 4
Cannot download files
#85 opened by miquelduranfrigola - 1
Using QMugs as a Pytorch Geometric dataset
#84 opened by arunraja-hub - 1
E_gap doesn't always equal E_lumo - E_homo
#83 opened by varys50 - 0
Support for python 3.9 and deprecate 3.7
#79 opened by josejimenezluna - 1
Installation: Docker image missing libXau.so.6
#77 opened by jugoetz - 3
tarfile.ReadError
#76 opened by rflameiro - 0
Parallelize xtb code
#68 opened by josejimenezluna - 0
Profile code via vTune
#64 opened by josejimenezluna - 0
add ignore_checks flag in calculator
#72 opened by josejimenezluna - 2
xtb refactor for fully-connected graph
#71 opened by josejimenezluna - 0
- 1
Check windows installation
#55 opened by josejimenezluna - 0
add osx build when making repo public
#45 opened by josejimenezluna - 0
- 0
Push container to Dockerhub
#49 opened by josejimenezluna - 0
- 0
- 0
Benchmark speed
#53 opened by josejimenezluna - 0
Set xTB environment variables automatically
#66 opened by cisert - 0
- 0
- 0
- 0
Add WBOs to test_calculator.py
#61 opened by cisert - 1
Add xtbopt tests
#42 opened by cisert - 1
- 1
- 4
- 0
Add xTB error propagation
#40 opened by cisert - 0
Adapt tests to run with num_mols > batch_size
#48 opened by cisert - 0
Improve info and warning logging.
#41 opened by cisert - 0
Add corrected models for direct charges and single_energy with correct sign
#21 opened by josejimenezluna - 3
Use single progress bar for inputs > batch_size
#26 opened by cisert - 0
Fix tests to refer to correct directory
#38 opened by cisert - 0
- 2
- 4
- 0
mol.atoms in DelftaCalculator.preprocess
#31 opened by josejimenezluna - 0
Check for validity of molecules when reading
#27 opened by cisert - 1
Add progress bar for xTB calculation.
#24 opened by cisert - 1
Add license
#22 opened by cisert - 5
Add checks: hydrogens present, types of atoms
#20 opened by cisert - 0
Add silent-mode for DelftaCalculator
#14 opened by cisert - 0
Add progress bar to calculator.
#18 opened by cisert - 2
- 3
- 0
- 0
- 0