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
#185 - Energy Calculation Discrepancy Between CLI and Python Interface for GFN1 Method on C₂O₄²⁻
Issue -
State: closed - Opened by ivan-pikulin 18 days ago
- 3 comments
#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
#175 - dxtb._src.timing.timer.TimerError: Timer 'Classicals' is running. Use `.stop()` to stop it.
Issue -
State: closed - Opened by njzjz about 2 months ago
- 2 comments
#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