Ecosyste.ms: Issues

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GitHub / theochem/gbasis issues and pull requests

#205 - Update the installation guide in README.md

Pull Request - State: closed - Opened by FanwangM about 2 months ago

#204 - Update installation guide in README.md

Pull Request - State: closed - Opened by FanwangM about 2 months ago

#203 - Update notebooks

Pull Request - State: closed - Opened by FanwangM about 2 months ago

#201 - Fix and polish the release workflow

Pull Request - State: closed - Opened by FanwangM about 2 months ago

#200 - Add PyPI release draft

Pull Request - State: closed - Opened by FanwangM about 2 months ago

#199 - Problem with gbasis wrapper

Issue - State: closed - Opened by JannisErhard 3 months ago - 3 comments
Labels: bug

#197 - [REQUEST] Allow Gbasis to use normalized primitive contraction coefficients

Issue - State: open - Opened by leila-pujal 4 months ago - 1 comment
Labels: enhancement

#196 - Fix compatibility with changes in IOData (prepare_segmented)

Pull Request - State: closed - Opened by tovrstra 4 months ago - 1 comment
Labels: bug

#195 - [BUG] `from_iodata` not working after API change of `iodata`

Issue - State: closed - Opened by FarnazH 4 months ago - 1 comment
Labels: bug

#194 - [BUG] Unexpected overlap integral with xtb's hydrogen basis set

Issue - State: closed - Opened by RaphaelRobidas 4 months ago - 6 comments
Labels: bug

#193 - Fix pre-commit errors (#192)

Pull Request - State: open - Opened by leila-pujal 4 months ago - 3 comments

#192 - [REQUEST] Get pre-commit.ci up and running (without errors)

Issue - State: open - Opened by tovrstra 5 months ago - 8 comments
Labels: enhancement

#191 - Fix memory usage issue in `evaluate_density` (#121)

Pull Request - State: open - Opened by msricher 5 months ago - 4 comments

#190 - Add profiling capabilities to GBasis

Pull Request - State: open - Opened by msricher 5 months ago

#189 - Change IOData git `master` branch to `main` in GitHub Actions

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

#188 - libcint fix: change np.complex_ to np.complex128 for numpy 2.0

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

#187 - Fix pytest github actions

Pull Request - State: closed - Opened by leila-pujal 5 months ago - 13 comments

#186 - Update README

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

#185 - Change API for screening overlap integrals

Pull Request - State: closed - Opened by FarnazH 5 months ago - 3 comments

#184 - Website

Pull Request - State: closed - Opened by RichRick1 6 months ago - 3 comments

#183 - [REQUEST] Arbitary-order Overlap Integrals (and evaluations enabled thereby)

Issue - State: open - Opened by PaulWAyers 6 months ago
Labels: enhancement

#182 - Fix incorrect condition for skipping Libcint tests

Pull Request - State: closed - Opened by msricher 7 months ago - 2 comments

#179 - Add transform= keyword to cbasis integrals (#178)

Pull Request - State: closed - Opened by msricher 7 months ago - 1 comment

#178 - [REQUEST] Make lincint wrapper more flexible

Issue - State: closed - Opened by FarnazH 7 months ago - 6 comments
Labels: enhancement

#177 - [REQUEST] Consist Method Names

Issue - State: closed - Opened by FarnazH 7 months ago
Labels: enhancement

#174 - Standardize Libcint implementation to include IOData conventions

Pull Request - State: closed - Opened by leila-pujal 7 months ago - 3 comments

#172 - Publication jupyter notebook

Pull Request - State: closed - Opened by leila-pujal 8 months ago

#171 - Extend screening overlap to IOData wrapper

Pull Request - State: closed - Opened by leila-pujal 8 months ago - 2 comments

#170 - Fixes #168

Pull Request - State: closed - Opened by Charlie-1-3 8 months ago

#169 - [QUESTION] Asymmetric overlap correctness

Issue - State: closed - Opened by 3laaHisham 8 months ago - 2 comments
Labels: question

#168 - [BUG] Typos in documentation & parser.py

Issue - State: closed - Opened by 3laaHisham 8 months ago - 1 comment
Labels: bug

#167 - GSoC 2024: Improve Performance Using Screening

Issue - State: open - Opened by PaulWAyers 10 months ago - 4 comments
Labels: enhancement, gsoc

#166 - Fix memory doubling for density evaluation

Pull Request - State: closed - Opened by leila-pujal 10 months ago - 1 comment

#165 - Add functions for 1rdms and 2-body exchange hole

Pull Request - State: open - Opened by sanchezw17 10 months ago - 8 comments

#164 - Add nuclear gradient functions

Pull Request - State: open - Opened by msricher 10 months ago - 1 comment

#163 - [BUG] Inconsistent contractions between gbasis inner workings and iodata wrapper?

Issue - State: closed - Opened by marco-2023 10 months ago - 6 comments
Labels: bug

#162 - [REQUEST] Be Very Clear about Units

Issue - State: open - Opened by PaulWAyers 10 months ago
Labels: enhancement

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

Pull Request - State: closed - Opened by pre-commit-ci[bot] 10 months ago - 1 comment

#160 - Covert note.pdf to scientific documentation

Issue - State: closed - Opened by FarnazH 10 months ago - 2 comments
Labels: enhancement

#159 - Docstring equations in evals and integrals modules

Pull Request - State: closed - Opened by gabrielasd 10 months ago - 16 comments

#158 - Basis set tutorial rebased

Pull Request - State: closed - Opened by marco-2023 10 months ago - 8 comments

#157 - Check the magnitude of negative density values

Pull Request - State: closed - Opened by FarnazH 10 months ago - 2 comments

#156 - Add setup.py to fix install problem

Pull Request - State: closed - Opened by marco-2023 10 months ago - 2 comments

#155 - [BUG] Old website

Issue - State: closed - Opened by RichRick1 10 months ago - 4 comments
Labels: bug

#153 - Autograd

Pull Request - State: open - Opened by RichRick1 10 months ago - 1 comment

#152 - [BUG] Test doesn't assert or fails when fixed (Diff Operator Integrals and Moment integral)

Issue - State: closed - Opened by Ali-Tehrani 10 months ago - 3 comments
Labels: bug

#151 - Fix linters and installation using editable mode

Pull Request - State: open - Opened by Ali-Tehrani 10 months ago - 8 comments

#150 - Updated hostname

Pull Request - State: closed - Opened by RichRick1 10 months ago

#149 - Evauation of angular momentum in GBasis vs. Libcint bindings

Issue - State: open - Opened by msricher 10 months ago - 8 comments
Labels: enhancement, low priority

#148 - Update installation, add continuous integration

Pull Request - State: closed - Opened by Ali-Tehrani 10 months ago

#147 - Integrals Tutorial Notebook

Pull Request - State: closed - Opened by maximilianvz 10 months ago - 8 comments

#146 - Evaluations Tutorial Notebook

Pull Request - State: closed - Opened by maximilianvz 10 months ago - 16 comments

#145 - Basis Sets Tutorial Notebook

Pull Request - State: closed - Opened by maximilianvz 10 months ago - 8 comments

#144 - Update code of conduct and links

Pull Request - State: closed - Opened by PaulWAyers 10 months ago

#143 - [BUG] Computing ESP Using Density Matrix Expressed w.r.t. MOs

Issue - State: closed - Opened by maximilianvz 11 months ago - 6 comments
Labels: bug

#142 - `gbasis` Tutorial Notebook

Pull Request - State: closed - Opened by maximilianvz 11 months ago - 1 comment

#141 - Wrappers docs issue 116

Pull Request - State: closed - Opened by gabrielasd 11 months ago - 8 comments

#140 - Merging `coord_type` into GeneralizedContractionShell

Pull Request - State: closed - Opened by maximilianvz 12 months ago - 2 comments

#139 - Fix Failed IOData Test

Pull Request - State: closed - Opened by FarnazH about 1 year ago

#138 - Fix factorial2

Pull Request - State: closed - Opened by FarnazH about 1 year ago - 1 comment

#137 - Add Libcint bindings

Pull Request - State: open - Opened by msricher about 1 year ago - 48 comments

#136 - Clip Negative Electron Density Values from `evaluate_density`

Pull Request - State: closed - Opened by maximilianvz about 1 year ago - 1 comment

#135 - Website

Pull Request - State: closed - Opened by RichRick1 about 1 year ago - 5 comments

#134 - Automatic differentiation to calculate derivatives

Issue - State: open - Opened by leila-pujal about 1 year ago - 4 comments
Labels: enhancement

#133 - [REQUEST]Gbasis functionality/features jupyter notebooks

Issue - State: closed - Opened by leila-pujal about 1 year ago - 2 comments
Labels: enhancement

#132 - [REQUEST] Gbasis Documentation website

Issue - State: closed - Opened by leila-pujal about 1 year ago - 10 comments
Labels: enhancement

#131 - Update setup.py to specify maximum scipy version.

Pull Request - State: closed - Opened by PaulWAyers about 1 year ago - 1 comment

#130 - [BUG] Fails evaluating density of open shell systems

Issue - State: closed - Opened by marco-2023 over 1 year ago - 4 comments
Labels: bug

#129 - Codes using `factorial2` function

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

#128 - [REQUEST] Derivative of electron repulsion.

Issue - State: closed - Opened by alexm-gc about 2 years ago - 6 comments
Labels: enhancement

#127 - Support for effective core potentials (ECPs)

Issue - State: open - Opened by PaulWAyers almost 3 years ago
Labels: enhancement, future feature

#126 - Citing

Issue - State: closed - Opened by VHchavez almost 3 years ago - 1 comment
Labels: enhancement

#125 - Update PyPI

Issue - State: closed - Opened by VHchavez almost 3 years ago - 1 comment
Labels: bug

#124 - [REQUEST] Spherically-averaged atomic densities and derivatives

Issue - State: closed - Opened by PaulWAyers almost 3 years ago - 3 comments
Labels: enhancement

#123 - Fix the wrapper for IOData

Pull Request - State: closed - Opened by tovrstra about 3 years ago - 3 comments

#122 - [REQUEST] Supporting alternative orders for spherical orbitals

Issue - State: closed - Opened by Ali-Tehrani about 3 years ago - 4 comments
Labels: enhancement

#121 - [BUG] Big memory usage for density evaluation

Issue - State: open - Opened by leila-pujal over 3 years ago - 26 comments
Labels: bug, enhancement

#120 - Fix construct_array_mix

Pull Request - State: closed - Opened by Ali-Tehrani over 3 years ago - 1 comment

#118 - Speed up gradient and hessian computation Closes #99

Pull Request - State: closed - Opened by leila-pujal over 3 years ago - 3 comments

#117 - [BUG] Negative Electron Density Values

Issue - State: closed - Opened by FarnazH over 3 years ago - 6 comments
Labels: bug

#116 - [DOCS] Wrappers documentation needs an update

Issue - State: closed - Opened by wilhadams almost 4 years ago - 6 comments

#115 - [REQUEST] Utility for computing AO <-> MO transformation matrices

Issue - State: open - Opened by wilhadams about 4 years ago - 2 comments
Labels: enhancement

#114 - [BUG] Transforms are computed in `construct_array_mix` methods when they are not needed

Issue - State: closed - Opened by tovrstra over 4 years ago - 1 comment
Labels: bug

#113 - [REQUEST] Merging coord_type into GeneralizedContractionShell

Issue - State: closed - Opened by tovrstra over 4 years ago - 5 comments
Labels: enhancement

#112 - [REQUEST] Support interface to C++ integral libraries

Issue - State: closed - Opened by wilhadams over 4 years ago - 4 comments
Labels: enhancement

#111 - Overlap no mask version

Pull Request - State: closed - Opened by BradenDKelly over 4 years ago - 5 comments

#110 - Added overlap screening to gbasis

Pull Request - State: closed - Opened by BradenDKelly over 4 years ago - 2 comments

#109 - Fixed bug in parsers.py which failed to load certain families of basis sets

Pull Request - State: closed - Opened by BradenDKelly over 4 years ago - 2 comments

#108 - Adopt cosine- and sine-type notation for spherical ordering

Pull Request - State: closed - Opened by wilhadams over 4 years ago - 2 comments

#107 - Fixed bug in parsers.py which failed to load certain families of basis sets

Pull Request - State: closed - Opened by BradenDKelly over 4 years ago - 2 comments
Labels: bug

#106 - Make the IOData wrapper work for most cases.

Pull Request - State: closed - Opened by tovrstra almost 5 years ago - 5 comments