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

#184 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 19 days ago - 1 comment

#183 - Help with force derivative w.r.t. ES2 and ES3 parameters

Issue - State: closed - Opened by MoleOrbitalHybridAnalyst 26 days ago - 2 comments

#182 - Bump version to 0.1.1

Pull Request - State: closed - Opened by marvinfriede 27 days ago - 1 comment

#181 - Pytorch 2.5.0

Pull Request - State: open - Opened by marvinfriede 27 days ago - 1 comment

#180 - Fix batched charges

Pull Request - State: closed - Opened by marvinfriede 28 days ago - 1 comment

#179 - Counter-intuitive Batch SCF Charge Convention

Issue - State: closed - Opened by MoleOrbitalHybridAnalyst 30 days ago - 2 comments

#178 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 month ago - 1 comment

#177 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 month ago - 1 comment

#176 - Improve deletion of timer

Pull Request - State: open - Opened by marvinfriede about 2 months ago - 1 comment

#174 - Are spin-polarized (sp)GFNn-xTB calculations supported?

Issue - State: closed - Opened by MauriceDHanisch about 2 months ago - 2 comments

#173 - Add example for challenging SCF convergence

Pull Request - State: closed - Opened by marvinfriede about 2 months ago - 1 comment

#172 - Support Python 3.12

Pull Request - State: closed - Opened by marvinfriede about 2 months ago - 1 comment

#171 - Support PyTorch 2.4.1

Pull Request - State: closed - Opened by marvinfriede about 2 months ago - 1 comment

#170 - Update conda availability

Pull Request - State: closed - Opened by marvinfriede about 2 months ago - 1 comment

#169 - Bump version to 0.1.0

Pull Request - State: closed - Opened by marvinfriede about 2 months ago - 1 comment

#168 - Fix docs and consistency checks in calculator getters

Pull Request - State: closed - Opened by marvinfriede 2 months ago - 1 comment

#167 - Units of positions and energy

Issue - State: closed - Opened by njzjz 2 months ago - 2 comments

#166 - Make `libcint` interface optional

Pull Request - State: closed - Opened by marvinfriede 2 months ago - 1 comment

#165 - Fix code scanning issues

Pull Request - State: closed - Opened by marvinfriede 2 months ago - 1 comment

#164 - Fitting parameters to other datasets

Issue - State: open - Opened by AdeeshKolluru 2 months ago - 2 comments
Labels: help wanted, question, feature

#163 - Planned Features

Issue - State: open - Opened by marvinfriede 3 months ago - 5 comments
Labels: enhancement, feature

#162 - Refactor integral code

Pull Request - State: closed - Opened by marvinfriede 3 months ago - 1 comment

#161 - About the article

Issue - State: closed - Opened by vladislavivanistsev 3 months ago - 1 comment

#160 - Add citation

Pull Request - State: closed - Opened by marvinfriede 3 months ago

#159 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago - 1 comment

#158 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 1 comment

#157 - Improve code quality

Pull Request - State: closed - Opened by marvinfriede 4 months ago - 1 comment

#156 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago - 1 comment

#155 - More Tests

Pull Request - State: closed - Opened by marvinfriede 5 months ago - 1 comment

#154 - Actions Workflow

Pull Request - State: closed - Opened by marvinfriede 5 months ago - 1 comment

#153 - Various Fixes

Pull Request - State: closed - Opened by marvinfriede 5 months ago

#152 - Add Citation

Issue - State: closed - Opened by marvinfriede 5 months ago

#151 - Nitpicks and README

Pull Request - State: closed - Opened by marvinfriede 5 months ago

#150 - Batch vs sequential example

Pull Request - State: closed - Opened by marvinfriede 5 months ago

#149 - Simplify integral code

Issue - State: closed - Opened by marvinfriede 5 months ago
Labels: enhancement

#148 - Enable CUDA pytest run

Pull Request - State: closed - Opened by marvinfriede 5 months ago

#147 - JSON and YAML support for parametrization

Pull Request - State: closed - Opened by marvinfriede 6 months ago

#146 - Fix single-shot SCF

Pull Request - State: closed - Opened by marvinfriede 6 months ago

#145 - Improve docs

Pull Request - State: closed - Opened by marvinfriede 6 months ago

#144 - Logic behind new interface

Issue - State: closed - Opened by hoelzerC 7 months ago - 2 comments
Labels: documentation, question

#143 - D3 dtype error

Issue - State: closed - Opened by hoelzerC 7 months ago - 4 comments
Labels: bug, version

#142 - Refactor src directory

Issue - State: closed - Opened by hoelzerC 7 months ago - 5 comments
Labels: enhancement

#141 - Docs

Pull Request - State: closed - Opened by marvinfriede 7 months ago

#140 - Collection of nitpicks and fixes

Issue - State: closed - Opened by marvinfriede over 1 year ago
Labels: enhancement

#139 - Revert "Add dispersion tests"

Pull Request - State: closed - Opened by marvinfriede over 1 year ago
Labels: version

#139 - Revert "Add dispersion tests"

Pull Request - State: closed - Opened by marvinfriede over 1 year ago
Labels: version

#138 - Add dispersion tests

Pull Request - State: closed - Opened by hoelzerC over 1 year ago

#138 - Add dispersion tests

Pull Request - State: closed - Opened by hoelzerC over 1 year ago

#137 - Fix pydantic warnings

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#137 - Fix pydantic warnings

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#136 - Update Pydantic

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#136 - Update Pydantic

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#135 - Tests: Fixes and Refactoring

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#135 - Tests: Fixes and Refactoring

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#134 - Ram fix

Pull Request - State: closed - Opened by hoelzerC over 1 year ago - 10 comments
Labels: autograd

#134 - Ram fix

Pull Request - State: closed - Opened by hoelzerC over 1 year ago - 10 comments
Labels: autograd

#133 - Create test for memory leak

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#133 - Create test for memory leak

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#132 - Libcint interface

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#132 - Libcint interface

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#131 - Wrappers for gradient utility

Issue - State: closed - Opened by marvinfriede over 1 year ago - 1 comment
Labels: enhancement, version

#131 - Wrappers for gradient utility

Issue - State: closed - Opened by marvinfriede over 1 year ago - 1 comment
Labels: enhancement, version

#130 - Minor fixes (vectorization, version)

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#130 - Minor fixes (vectorization, version)

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#129 - Fock matrix as convergence property

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#129 - Fock matrix as convergence property

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#128 - Autograd Hessians

Pull Request - State: closed - Opened by marvinfriede over 1 year ago - 1 comment
Labels: autograd

#128 - Autograd Hessians

Pull Request - State: closed - Opened by marvinfriede over 1 year ago - 1 comment
Labels: autograd

#127 - Electric field

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#127 - Electric field

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#126 - Minor fixes

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#126 - Minor fixes

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#125 - Extra SCF loop for charges to avoid missing gradient

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#125 - Extra SCF loop for charges to avoid missing gradient

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#124 - Backward gradient tests fail if `use_potential=False`

Issue - State: closed - Opened by marvinfriede over 1 year ago - 1 comment

#124 - Backward gradient tests fail if `use_potential=False`

Issue - State: closed - Opened by marvinfriede over 1 year ago - 1 comment

#123 - Cr mismatch fortran xtb -- pytorch xtb

Issue - State: closed - Opened by hoelzerC over 1 year ago - 2 comments
Labels: bug

#123 - Cr mismatch fortran xtb -- pytorch xtb

Issue - State: open - Opened by hoelzerC over 1 year ago
Labels: bug

#122 - Batching leads to longer runtime

Issue - State: closed - Opened by hoelzerC over 1 year ago - 11 comments
Labels: performance

#121 - CPU parallelization

Issue - State: closed - Opened by hoelzerC over 1 year ago - 1 comment
Labels: performance

#121 - CPU parallelization

Issue - State: closed - Opened by hoelzerC over 1 year ago - 1 comment
Labels: performance

#120 - Custom backward with analytical gradient

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#120 - Custom backward with analytical gradient

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#119 - Collect classical contributions similar to interactions

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#119 - Collect classical contributions similar to interactions

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#118 - Extend tests and fix minor bugs

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#118 - Extend tests and fix minor bugs

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#117 - Implement wrapper for D4

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#117 - Implement wrapper for D4

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#116 - SCF: Removal of converged systems (culling)

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#116 - SCF: Removal of converged systems (culling)

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#115 - Overlap gradient rework

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#115 - Overlap gradient rework

Pull Request - State: closed - Opened by marvinfriede over 1 year ago

#114 - NEW Parametrisation Optimisation

Pull Request - State: closed - Opened by hoelzerC over 1 year ago

#114 - NEW Parametrisation Optimisation

Pull Request - State: closed - Opened by hoelzerC over 1 year ago

#113 - Reduce overlap gradient RAM consumption

Pull Request - State: closed - Opened by marvinfriede over 1 year ago
Labels: performance

#113 - Reduce overlap gradient RAM consumption

Pull Request - State: closed - Opened by marvinfriede over 1 year ago
Labels: performance

#112 - Reduce memory consumption of overlap gradient

Pull Request - State: closed - Opened by marvinfriede over 1 year ago