issues
search
grimme-lab
/
dxtb
Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
65
stars
10
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Tests: Fixes and Refactoring
#135
marvinfriede
closed
1 year ago
0
Ram fix
#134
hoelzerC
closed
6 months ago
10
Create test for memory leak
#133
marvinfriede
closed
1 year ago
0
Libcint interface
#132
marvinfriede
closed
6 months ago
0
Wrappers for gradient utility
#131
marvinfriede
closed
7 months ago
1
Minor fixes (vectorization, version)
#130
marvinfriede
closed
1 year ago
0
Fock matrix as convergence property
#129
marvinfriede
closed
1 year ago
0
Autograd Hessians
#128
marvinfriede
closed
1 year ago
1
Electric field
#127
marvinfriede
closed
1 year ago
0
Minor fixes
#126
marvinfriede
closed
1 year ago
0
Extra SCF loop for charges to avoid missing gradient
#125
marvinfriede
closed
1 year ago
0
Backward gradient tests fail if `use_potential=False`
#124
marvinfriede
closed
1 year ago
1
Cr mismatch fortran xtb -- pytorch xtb
#123
hoelzerC
closed
1 month ago
2
Batching leads to longer runtime
#122
hoelzerC
closed
1 month ago
11
CPU parallelization
#121
hoelzerC
closed
6 months ago
1
Custom backward with analytical gradient
#120
marvinfriede
closed
1 year ago
0
Collect classical contributions similar to interactions
#119
marvinfriede
closed
1 year ago
0
Extend tests and fix minor bugs
#118
marvinfriede
closed
1 year ago
0
Implement wrapper for D4
#117
marvinfriede
closed
1 year ago
0
SCF: Removal of converged systems (culling)
#116
marvinfriede
closed
1 year ago
0
Overlap gradient rework
#115
marvinfriede
closed
1 year ago
0
NEW Parametrisation Optimisation
#114
hoelzerC
closed
6 months ago
0
Reduce overlap gradient RAM consumption
#113
marvinfriede
closed
1 year ago
0
Reduce memory consumption of overlap gradient
#112
marvinfriede
closed
1 year ago
0
Improve overlap performance
#111
marvinfriede
closed
1 year ago
4
Performance Improvements
#110
marvinfriede
closed
1 year ago
2
Overlap autograd requires high tolerances
#109
hoelzerC
closed
1 year ago
1
Overlap Gradient
#108
hoelzerC
closed
1 year ago
4
Explicit variant of MMD
#107
marvinfriede
closed
1 year ago
9
IndexHelper reduce/spread not working in batched mode for two dimensions
#106
marvinfriede
closed
1 year ago
3
Update with h0 gradient routines
#105
hoelzerC
closed
1 year ago
0
Adapt new API of `tad_dftd3`
#104
marvinfriede
closed
1 year ago
0
Overlap gradcheck
#103
hoelzerC
closed
1 year ago
0
Refactor CLI
#102
marvinfriede
closed
1 year ago
0
Extend `TensorLike`
#101
marvinfriede
closed
1 year ago
0
Rework typing and cleanup
#100
marvinfriede
closed
1 year ago
1
Fix overcounting in IndexHelper for special cases
#99
marvinfriede
closed
1 year ago
1
Analytical gradient: full CN gradient
#98
marvinfriede
closed
1 year ago
0
Fix test pollution
#97
marvinfriede
closed
1 year ago
2
Analytical gradient of Hamiltonian
#96
marvinfriede
closed
1 year ago
1
Analytical gradient for coordination number (CN)
#95
marvinfriede
closed
1 year ago
2
Analytical gradient for electrostatics
#94
marvinfriede
closed
1 year ago
1
Include xitorch in separate directory
#93
marvinfriede
closed
1 year ago
0
SCF analytical gradient
#92
hoelzerC
closed
1 year ago
2
SCF without full gradient tracking (cleanup)
#91
marvinfriede
closed
1 year ago
0
Revert "SCF without full gradient tracking"
#90
marvinfriede
closed
1 year ago
0
Version-specific `torch.scatter_reduce`
#89
marvinfriede
closed
1 year ago
0
Hessian Matrix
#88
hoelzerC
closed
1 year ago
1
CI workflow for testing
#87
marvinfriede
closed
1 year ago
1
Separate Overlap class
#86
marvinfriede
closed
1 year ago
1
Previous
Next