grimme-lab dxtb issues - Githubissues

grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding

https://dxtb.readthedocs.io

Apache License 2.0

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issues

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Hi! Wondering are you currently in including GFN2-xtb?

#186 Yufan121 closed 1 day ago
2
Energy Calculation Discrepancy Between CLI and Python Interface for GFN1 Method on C₂O₄²⁻

#185 ivan-pikulin closed 1 month ago
3
[pre-commit.ci] pre-commit autoupdate

#184 pre-commit-ci[bot] closed 1 month ago
1
Help with force derivative w.r.t. ES2 and ES3 parameters

#183 MoleOrbitalHybridAnalyst closed 1 month ago
2
Bump version to 0.1.1

#182 marvinfriede closed 1 month ago
1
Pytorch 2.5.0

#181 marvinfriede opened 1 month ago
1
Fix batched charges

#180 marvinfriede closed 1 month ago
1
Counter-intuitive Batch SCF Charge Convention

#179 MoleOrbitalHybridAnalyst closed 1 month ago
2
[pre-commit.ci] pre-commit autoupdate

#178 pre-commit-ci[bot] closed 1 month ago
1
[pre-commit.ci] pre-commit autoupdate

#177 pre-commit-ci[bot] closed 1 month ago
1
Improve deletion of timer

#176 marvinfriede opened 2 months ago
1
dxtb._src.timing.timer.TimerError: Timer 'Classicals' is running. Use `.stop()` to stop it.

#175 njzjz closed 2 months ago
2
Are spin-polarized (sp)GFNn-xTB calculations supported?

#174 MauriceDHanisch closed 2 months ago
2
Add example for challenging SCF convergence

#173 marvinfriede closed 2 months ago
1
Support Python 3.12

#172 marvinfriede closed 2 months ago
1
Support PyTorch 2.4.1

#171 marvinfriede closed 2 months ago
1
Update conda availability

#170 marvinfriede closed 2 months ago
1
Bump version to 0.1.0

#169 marvinfriede closed 2 months ago
1
Fix docs and consistency checks in calculator getters

#168 marvinfriede closed 2 months ago
1
Units of positions and energy

#167 njzjz closed 2 months ago
2
Make `libcint` interface optional

#166 marvinfriede closed 2 months ago
1
Fix code scanning issues

#165 marvinfriede closed 2 months ago
1
Fitting parameters to other datasets

#164 AdeeshKolluru opened 2 months ago
2
Planned Features

#163 marvinfriede opened 3 months ago
5
Refactor integral code

#162 marvinfriede closed 3 months ago
1
About the article

#161 vladislavivanistsev closed 3 months ago
1
Add citation

#160 marvinfriede closed 3 months ago
0
[pre-commit.ci] pre-commit autoupdate

#159 pre-commit-ci[bot] closed 3 months ago
1
[pre-commit.ci] pre-commit autoupdate

#158 pre-commit-ci[bot] closed 4 months ago
1
Improve code quality

#157 marvinfriede closed 3 months ago
1
[pre-commit.ci] pre-commit autoupdate

#156 pre-commit-ci[bot] closed 5 months ago
1
More Tests

#155 marvinfriede closed 5 months ago
1
Actions Workflow

#154 marvinfriede closed 5 months ago
1
Various Fixes

#153 marvinfriede closed 5 months ago
0
Add Citation

#152 marvinfriede closed 3 months ago
0
Nitpicks and README

#151 marvinfriede closed 5 months ago
0
Batch vs sequential example

#150 marvinfriede closed 5 months ago
0
Simplify integral code

#149 marvinfriede closed 3 months ago
0
Enable CUDA pytest run

#148 marvinfriede closed 5 months ago
0
JSON and YAML support for parametrization

#147 marvinfriede closed 5 months ago
0
Fix single-shot SCF

#146 marvinfriede closed 6 months ago
0
Improve docs

#145 marvinfriede closed 6 months ago
0
Logic behind new interface

#144 hoelzerC closed 6 months ago
2
D3 dtype error

#143 hoelzerC closed 6 months ago
4
Refactor src directory

#142 hoelzerC closed 7 months ago
5
Docs

#141 marvinfriede closed 7 months ago
0
Collection of nitpicks and fixes

#140 marvinfriede closed 7 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