Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / grimme-lab/dxtb issues and pull requests
#112 - Reduce memory consumption of overlap gradient
Pull Request -
State: closed - Opened by marvinfriede over 1 year ago
#111 - Improve overlap performance
Pull Request -
State: closed - Opened by marvinfriede over 1 year ago
- 4 comments
#111 - Improve overlap performance
Pull Request -
State: closed - Opened by marvinfriede over 1 year ago
- 4 comments
#110 - Performance Improvements
Issue -
State: closed - Opened by marvinfriede over 1 year ago
- 2 comments
Labels: performance
#110 - Performance Improvements
Issue -
State: closed - Opened by marvinfriede over 1 year ago
- 2 comments
Labels: performance
#109 - Overlap autograd requires high tolerances
Issue -
State: closed - Opened by hoelzerC over 1 year ago
- 1 comment
Labels: bug, autograd
#109 - Overlap autograd requires high tolerances
Issue -
State: closed - Opened by hoelzerC over 1 year ago
- 1 comment
Labels: bug, autograd
#108 - Overlap Gradient
Pull Request -
State: closed - Opened by hoelzerC over 1 year ago
- 4 comments
#108 - Overlap Gradient
Pull Request -
State: closed - Opened by hoelzerC over 1 year ago
- 4 comments
#107 - Explicit variant of MMD
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 9 comments
#107 - Explicit variant of MMD
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 9 comments
#106 - IndexHelper reduce/spread not working in batched mode for two dimensions
Issue -
State: closed - Opened by marvinfriede almost 2 years ago
- 3 comments
Labels: bug, enhancement
#106 - IndexHelper reduce/spread not working in batched mode for two dimensions
Issue -
State: closed - Opened by marvinfriede almost 2 years ago
- 3 comments
Labels: bug, enhancement
#105 - Update with h0 gradient routines
Pull Request -
State: closed - Opened by hoelzerC almost 2 years ago
#105 - Update with h0 gradient routines
Pull Request -
State: closed - Opened by hoelzerC almost 2 years ago
#104 - Adapt new API of `tad_dftd3`
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
Labels: version
#104 - Adapt new API of `tad_dftd3`
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
Labels: version
#103 - Overlap gradcheck
Pull Request -
State: closed - Opened by hoelzerC almost 2 years ago
#103 - Overlap gradcheck
Pull Request -
State: closed - Opened by hoelzerC almost 2 years ago
#102 - Refactor CLI
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#102 - Refactor CLI
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#101 - Extend `TensorLike`
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#101 - Extend `TensorLike`
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#100 - Rework typing and cleanup
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
Labels: version
#100 - Rework typing and cleanup
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
Labels: version
#99 - Fix overcounting in IndexHelper for special cases
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
#99 - Fix overcounting in IndexHelper for special cases
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
#98 - Analytical gradient: full CN gradient
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#98 - Analytical gradient: full CN gradient
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#97 - Fix test pollution
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 2 comments
Labels: bug
#97 - Fix test pollution
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 2 comments
Labels: bug
#96 - Analytical gradient of Hamiltonian
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
#96 - Analytical gradient of Hamiltonian
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
#95 - Analytical gradient for coordination number (CN)
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 2 comments
#95 - Analytical gradient for coordination number (CN)
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 2 comments
#94 - Analytical gradient for electrostatics
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
#94 - Analytical gradient for electrostatics
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
- 1 comment
#93 - Include xitorch in separate directory
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#93 - Include xitorch in separate directory
Pull Request -
State: closed - Opened by marvinfriede almost 2 years ago
#92 - SCF analytical gradient
Pull Request -
State: closed - Opened by hoelzerC almost 2 years ago
- 2 comments
#92 - SCF analytical gradient
Pull Request -
State: closed - Opened by hoelzerC almost 2 years ago
- 2 comments
#91 - SCF without full gradient tracking (cleanup)
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#91 - SCF without full gradient tracking (cleanup)
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#90 - Revert "SCF without full gradient tracking"
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#90 - Revert "SCF without full gradient tracking"
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#89 - Version-specific `torch.scatter_reduce`
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#89 - Version-specific `torch.scatter_reduce`
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#88 - Hessian Matrix
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 1 comment
#88 - Hessian Matrix
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 1 comment
#87 - CI workflow for testing
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#87 - CI workflow for testing
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#86 - Separate Overlap class
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#86 - Separate Overlap class
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#85 - Fix device mismatches
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#85 - Fix device mismatches
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#84 - Fix xitorch adaptation
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 1 comment
Labels: performance, version
#84 - Fix xitorch adaptation
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 1 comment
Labels: performance, version
#83 - SCF without full gradient tracking
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#83 - SCF without full gradient tracking
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#82 - Update Param_Opt
Pull Request -
State: closed - Opened by hoelzerC about 2 years ago
#82 - Update Param_Opt
Pull Request -
State: closed - Opened by hoelzerC about 2 years ago
#81 - Param opt
Pull Request -
State: closed - Opened by hoelzerC about 2 years ago
#81 - Param opt
Pull Request -
State: closed - Opened by hoelzerC about 2 years ago
#80 - Adapt cache structure for dispersion
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#80 - Adapt cache structure for dispersion
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
#79 - Command line interface
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
Labels: enhancement
#79 - Command line interface
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
Labels: enhancement
#78 - Setup pre-commit
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#78 - Setup pre-commit
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
#77 - Update Python and PyTorch versions
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
Labels: version
#77 - Update Python and PyTorch versions
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
Labels: version
#76 - Support electronic temperature for open-shell systems
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
Labels: enhancement
#76 - Support electronic temperature for open-shell systems
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
Labels: enhancement
#73 - Second gradient gives NaN in torch functions with `torch.autograd.set_detect_anomaly(True)`
Issue -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
Labels: bug, autograd
#73 - Second gradient gives NaN in torch functions with `torch.autograd.set_detect_anomaly(True)`
Issue -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
Labels: bug, autograd
#72 - Electronic Temperature and Energy
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 5 comments
Labels: enhancement
#72 - Electronic Temperature and Energy
Pull Request -
State: closed - Opened by marvinfriede about 2 years ago
- 5 comments
Labels: enhancement
#71 - Code cleanup
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 2 comments
#71 - Code cleanup
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 2 comments
#70 - Batched SCF
Issue -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
Labels: enhancement
#70 - Batched SCF
Issue -
State: closed - Opened by marvinfriede about 2 years ago
- 1 comment
Labels: enhancement
#69 - SCF Memory remnants
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 3 comments
Labels: bug, performance
#67 - Einsum broadcasting
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 3 comments
Labels: bug
#67 - Einsum broadcasting
Issue -
State: closed - Opened by hoelzerC about 2 years ago
- 3 comments
Labels: bug
#66 - Param opt
Pull Request -
State: closed - Opened by hoelzerC about 2 years ago
#66 - Param opt
Pull Request -
State: closed - Opened by hoelzerC about 2 years ago
#64 - Cutoff for integral calculation
Issue -
State: closed - Opened by marvinfriede over 2 years ago
- 3 comments
Labels: performance
#64 - Cutoff for integral calculation
Issue -
State: closed - Opened by marvinfriede over 2 years ago
- 3 comments
Labels: performance
#57 - Pytorch version
Issue -
State: closed - Opened by hoelzerC over 2 years ago
- 1 comment
Labels: version
#57 - Pytorch version
Issue -
State: closed - Opened by hoelzerC over 2 years ago
- 1 comment
Labels: version
#56 - Analytical SCF gradient
Issue -
State: closed - Opened by awvwgk over 2 years ago
- 3 comments
Labels: enhancement, performance
#56 - Analytical SCF gradient
Issue -
State: closed - Opened by awvwgk over 2 years ago
- 3 comments
Labels: enhancement, performance
#30 - ML model
Pull Request -
State: closed - Opened by hoelzerC over 2 years ago
#30 - ML model
Pull Request -
State: closed - Opened by hoelzerC over 2 years ago