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
Energy Calculation Discrepancy Between CLI and Python Interface for GFN1 Method on C₂O₄²⁻
#185
ivan-pikulin
closed
2 days ago
3
[pre-commit.ci] pre-commit autoupdate
#184
pre-commit-ci[bot]
closed
4 days ago
1
Help with force derivative w.r.t. ES2 and ES3 parameters
#183
MoleOrbitalHybridAnalyst
closed
1 week ago
2
Bump version to 0.1.1
#182
marvinfriede
closed
1 week ago
1
Pytorch 2.5.0
#181
marvinfriede
opened
1 week ago
1
Fix batched charges
#180
marvinfriede
closed
1 week ago
1
Counter-intuitive Batch SCF Charge Convention
#179
MoleOrbitalHybridAnalyst
closed
1 week ago
2
[pre-commit.ci] pre-commit autoupdate
#178
pre-commit-ci[bot]
closed
2 weeks ago
1
[pre-commit.ci] pre-commit autoupdate
#177
pre-commit-ci[bot]
closed
3 weeks ago
1
Improve deletion of timer
#176
marvinfriede
opened
1 month ago
1
dxtb._src.timing.timer.TimerError: Timer 'Classicals' is running. Use `.stop()` to stop it.
#175
njzjz
closed
1 month ago
2
Are spin-polarized (sp)GFNn-xTB calculations supported?
#174
MauriceDHanisch
closed
1 month ago
2
Add example for challenging SCF convergence
#173
marvinfriede
closed
1 month ago
1
Support Python 3.12
#172
marvinfriede
closed
1 month ago
1
Support PyTorch 2.4.1
#171
marvinfriede
closed
1 month ago
1
Update conda availability
#170
marvinfriede
closed
1 month ago
1
Bump version to 0.1.0
#169
marvinfriede
closed
1 month ago
1
Fix docs and consistency checks in calculator getters
#168
marvinfriede
closed
1 month ago
1
Units of positions and energy
#167
njzjz
closed
1 month ago
2
Make `libcint` interface optional
#166
marvinfriede
closed
1 month ago
1
Fix code scanning issues
#165
marvinfriede
closed
1 month ago
1
Fitting parameters to other datasets
#164
AdeeshKolluru
opened
1 month ago
2
Planned Features
#163
marvinfriede
opened
2 months ago
5
Refactor integral code
#162
marvinfriede
closed
2 months ago
1
About the article
#161
vladislavivanistsev
closed
2 months ago
1
Add citation
#160
marvinfriede
closed
2 months ago
0
[pre-commit.ci] pre-commit autoupdate
#159
pre-commit-ci[bot]
closed
2 months ago
1
[pre-commit.ci] pre-commit autoupdate
#158
pre-commit-ci[bot]
closed
3 months ago
1
Improve code quality
#157
marvinfriede
closed
2 months ago
1
[pre-commit.ci] pre-commit autoupdate
#156
pre-commit-ci[bot]
closed
4 months ago
1
More Tests
#155
marvinfriede
closed
4 months ago
1
Actions Workflow
#154
marvinfriede
closed
4 months ago
1
Various Fixes
#153
marvinfriede
closed
4 months ago
0
Add Citation
#152
marvinfriede
closed
2 months ago
0
Nitpicks and README
#151
marvinfriede
closed
4 months ago
0
Batch vs sequential example
#150
marvinfriede
closed
4 months ago
0
Simplify integral code
#149
marvinfriede
closed
2 months ago
0
Enable CUDA pytest run
#148
marvinfriede
closed
4 months ago
0
JSON and YAML support for parametrization
#147
marvinfriede
closed
4 months ago
0
Fix single-shot SCF
#146
marvinfriede
closed
5 months ago
0
Improve docs
#145
marvinfriede
closed
5 months ago
0
Logic behind new interface
#144
hoelzerC
closed
5 months ago
2
D3 dtype error
#143
hoelzerC
closed
5 months ago
4
Refactor src directory
#142
hoelzerC
closed
6 months ago
5
Docs
#141
marvinfriede
closed
6 months ago
0
Collection of nitpicks and fixes
#140
marvinfriede
closed
6 months ago
0
Revert "Add dispersion tests"
#139
marvinfriede
closed
1 year ago
0
Add dispersion tests
#138
hoelzerC
closed
1 year ago
0
Fix pydantic warnings
#137
marvinfriede
closed
1 year ago
0
Update Pydantic
#136
marvinfriede
closed
1 year ago
0
Next