Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / theochem/atomdb issues and pull requests

#140 - Improved argument parsing and error handling in __main__.py

Pull Request - State: open - Opened by SophiaLi20 about 1 month ago

#139 - Fix slater ked

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

#138 - Add zero-electron species to gaussian dataset

Pull Request - State: open - Opened by msricher about 2 months ago

#137 - Attempt to fix the failing error

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

#136 - Zero-electron systems

Issue - State: open - Opened by PaulWAyers 2 months ago - 1 comment

#135 - Support promolecules with single atom

Pull Request - State: closed - Opened by msricher 2 months ago - 4 comments

#134 - Support promolecules with only one atom

Issue - State: closed - Opened by PaulWAyers 2 months ago - 1 comment

#133 - Fix log density spline extrapolation

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

#132 - Document species covered by each dataset

Issue - State: open - Opened by gabrielasd 2 months ago - 1 comment
Labels: documentation, enhancement, help wanted

#131 - Laplacian method for Species class

Pull Request - State: closed - Opened by gabrielasd 2 months ago

#130 - Small fix to AtomDB reference

Pull Request - State: closed - Opened by marco-2023 3 months ago - 1 comment

#129 - no kinetic energy density from numeric dataset

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

#128 - Incorrect positive definite kinetic energy density values from Slater dataset

Issue - State: closed - Opened by gabrielasd 3 months ago - 2 comments
Labels: bug

#126 - Add small fixes to di-water promolecule notebook

Pull Request - State: closed - Opened by marco-2023 3 months ago

#125 - Update Tables in Documentation

Issue - State: closed - Opened by PaulWAyers 4 months ago - 1 comment

#124 - Another attempt of fixing the logo size

Pull Request - State: closed - Opened by FanwangM 4 months ago

#122 - Take the neutral atomic species properties from the periodic module

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

#121 - Fix periodic module tests

Pull Request - State: closed - Opened by gabrielasd 4 months ago

#120 - Update pyproject.toml by adding Python 3.12

Pull Request - State: closed - Opened by FanwangM 4 months ago

#119 - Use PyPI release of AtomDB when possible

Pull Request - State: closed - Opened by FanwangM 4 months ago

#118 - Refactor the `compile` function as it's built-in function (fixes #109)

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

#117 - Add dependencies installation instructions for colab

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

#116 - Update the scaling of logo

Pull Request - State: closed - Opened by FanwangM 4 months ago

#115 - Reduce the small logo size

Pull Request - State: closed - Opened by FanwangM 4 months ago

#114 - Use a smaller logo in README.md

Pull Request - State: closed - Opened by FanwangM 4 months ago

#113 - Fix the failing long description of PyPI

Pull Request - State: closed - Opened by FanwangM 4 months ago

#112 - Remove README.rst and add _build to .gitignore

Pull Request - State: closed - Opened by FanwangM 4 months ago

#111 - Resize the logo to make it fit

Pull Request - State: closed - Opened by FanwangM 4 months ago

#110 - Fix version numbering

Pull Request - State: closed - Opened by FanwangM 4 months ago

#109 - Build-in function `compile` redefined in `species` module

Issue - State: closed - Opened by FanwangM 4 months ago - 3 comments

#108 - Fix the version information by adding `[tool.setuptools_scm]`

Pull Request - State: closed - Opened by FanwangM 4 months ago

#107 - Fix open in colab, remove duplicated docs

Pull Request - State: closed - Opened by marco-2023 4 months ago - 2 comments

#106 - Add PyPI release

Pull Request - State: closed - Opened by FanwangM 4 months ago

#105 - Fix colab button links in website attempt 2

Pull Request - State: closed - Opened by FanwangM 4 months ago

#104 - Fix colab button links in website

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

#103 - Colab button links to notebooks are broken

Issue - State: closed - Opened by gabrielasd 4 months ago - 1 comment

#102 - Minor fix to web site available properties table

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

#101 - Addition of dipole polarizability data for isolated atoms

Pull Request - State: closed - Opened by alejandragallego-M 6 months ago - 2 comments

#100 - NIST dataset

Issue - State: open - Opened by RichRick1 6 months ago - 1 comment

#99 - Wrong Link on Website

Issue - State: closed - Opened by JannisErhard 6 months ago - 1 comment

#98 - Atomic Static Dipole Polarizabilities

Issue - State: open - Opened by PaulWAyers 7 months ago - 3 comments

#97 - Removed support for Python versions less than 3.9

Pull Request - State: closed - Opened by gabrielasd 9 months ago

#96 - Manuscript examples

Pull Request - State: open - Opened by marco-2023 9 months ago - 2 comments

#95 - Ubuntu Python 3.7 build failing

Issue - State: closed - Opened by gabrielasd 9 months ago - 6 comments

#94 - Fix iodata branch to install

Pull Request - State: closed - Opened by marco-2023 9 months ago

#92 - General Fixes

Pull Request - State: closed - Opened by marco-2023 9 months ago

#91 - Restore test data

Pull Request - State: closed - Opened by gabrielasd 9 months ago

#90 - Update readme

Pull Request - State: closed - Opened by msricher 9 months ago

#89 - Updated compilation script for HCI database

Pull Request - State: closed - Opened by gabrielasd 9 months ago

#88 - Compilation Gaussian excited state cases

Issue - State: open - Opened by gabrielasd 9 months ago - 3 comments
Labels: enhancement, help wanted

#87 - Website

Pull Request - State: closed - Opened by RichRick1 9 months ago

#87 - Website

Pull Request - State: closed - Opened by RichRick1 9 months ago

#86 - Clean docstrings

Pull Request - State: closed - Opened by marco-2023 9 months ago

#85 - Add api doc

Pull Request - State: closed - Opened by marco-2023 9 months ago

#84 - Promolecule: add default multiplicities for non-int charge (#82)

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#84 - Promolecule: add default multiplicities for non-int charge (#82)

Pull Request - State: closed - Opened by msricher 9 months ago - 1 comment

#83 - Add missing sphinx dependency

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

#81 - Notebook 3

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

#80 - Update species documentation

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

#80 - Update species documentation

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

#79 - Deleted compiled Slater DB files under datasets folder.

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

#78 - Errors while generating documentation with sphinxs

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment
Labels: bug

#78 - Errors while generating documentation with sphinxs

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment
Labels: bug

#77 - Notebook 2

Pull Request - State: closed - Opened by marco-2023 10 months ago - 1 comment

#76 - Remove old db files

Issue - State: closed - Opened by gabrielasd 10 months ago - 5 comments

#75 - Compilation NIST failed cases

Issue - State: open - Opened by gabrielasd 10 months ago - 3 comments
Labels: bug, enhancement, help wanted

#74 - Compilation Slater DB failed cases

Issue - State: open - Opened by gabrielasd 10 months ago - 4 comments
Labels: bug, enhancement, help wanted

#73 - Remove old nist db files

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

#72 - Index, installation and getting started

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

#71 - Update Promolecule Documentation

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

#71 - Update Promolecule Documentation

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

#70 - Fixing Jupyter Notebooks

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

#69 - [Doc] Improve documentation of promolecule module

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment
Labels: enhancement

#69 - [Doc] Improve documentation of promolecule module

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment
Labels: enhancement

#68 - [Doc] Improve species module docstrings

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

#68 - [Doc] Improve species module docstrings

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

#67 - Compile HF numeric DB

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment

#67 - Compile HF numeric DB

Issue - State: closed - Opened by gabrielasd 10 months ago - 1 comment

#66 - Split database

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

#65 - Fill missing mass values in elemets csv

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

#64 - Missing mass values for elements 96-118

Issue - State: closed - Opened by gabrielasd 10 months ago - 3 comments

#64 - Missing mass values for elements 96-118

Issue - State: closed - Opened by gabrielasd 10 months ago - 3 comments

#63 - Fix shape of density gradient per orbital in Slater DB compilation script.

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

#62 - Windows builds failing

Issue - State: closed - Opened by msricher 10 months ago - 2 comments
Labels: bug

#61 - Add missing importlib_resources dependency for doc

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

#61 - Add missing importlib_resources dependency for doc

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

#60 - Fix tests new api

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

#60 - Fix tests new api

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

#59 - Updated Species API

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

#59 - Updated Species API

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

#58 - Improve slater database

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

#58 - Improve slater database

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

#57 - Separate dependencies and tests for development.

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

#57 - Separate dependencies and tests for development.

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

#56 - code(METADATA Support): adding support for metadata for gaussian dataset

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

#56 - code(METADATA Support): adding support for metadata for gaussian dataset

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