Issues

• HF Benchmark Database

  theochem/AtomDB#168 · Filter by author PaulWAyers opened on Jun 2, 2026
  5

  

• Merge in refactor of database

  theochem/AtomDB#164 · Filter by author msricher opened on Oct 31, 2025
  2

  

• Incorrect Kinetic Energy Calculations

  bug
  theochem/AtomDB#162 · Filter by author enjyashraf18 opened on Aug 30, 2025
  8

  

• Grid missing when installing development dependencies

  bug
  theochem/AtomDB#156 · Filter by author gabrielasd opened on Jun 27, 2025
  1

• [Doc] Document on the website how to add custom datasets

  good first issuehelp wanted
  theochem/AtomDB#155 · Filter by author gabrielasd opened on Jun 27, 2025
  4

  

• [GSoC] Refactor promolecule module

  gsoc
  theochem/AtomDB#152 · Filter by author gabrielasd opened on May 31, 2025
  

• [GSoC] Update database storage and version control

  gsoc
  theochem/AtomDB#151 · Filter by author gabrielasd opened on May 31, 2025
  

• [GSoC] Migrate message pack datasets to HDF5 format

  gsoc
  theochem/AtomDB#150 · Filter by author gabrielasd opened on May 31, 2025
  

• [GSoC] Add verion control for datasets

  gsoc
  theochem/AtomDB#149 · Filter by author gabrielasd opened on May 31, 2025
  

• [GSoC] Set up HDF5 file structure for datasets

  gsoc
  theochem/AtomDB#148 · Filter by author gabrielasd opened on May 31, 2025
  2

  

• [GSoC] Set up HDF5 file for element's periodic data

  gsoc
  theochem/AtomDB#147 · Filter by author gabrielasd opened on May 31, 2025
  7

  

• Improve README with Examples & Real-World Applications

  documentationgood first issue
  theochem/AtomDB#145 · Filter by author Unnati-2061 opened on Mar 13, 2025
  2

• Enhance Multiplicity Handling and Data Retrieval (Aligns with PR #140)

  theochem/AtomDB#144 · Filter by author Unnati-2061 opened on Mar 4, 2025
  1

• Zero-electron systems

  theochem/AtomDB#136 · Filter by author PaulWAyers opened on Dec 10, 2024
  3

• Document species covered by each dataset

  documentationenhancementhelp wanted
  theochem/AtomDB#132 · Filter by author gabrielasd opened on Dec 6, 2024
  1

• New (Local) Atom Properties: Electrostatic Potential, Gaussian Basis Set Expansion

  theochem/AtomDB#127 · Filter by author PaulWAyers opened on Nov 2, 2024

• Compilation Gaussian excited state cases

  enhancementhelp wanted
  theochem/AtomDB#88 · Filter by author gabrielasd opened on May 9, 2024
  3

• Compilation NIST failed cases

  bugenhancementhelp wanted
  theochem/AtomDB#75 · Filter by author gabrielasd opened on Apr 25, 2024
  3

• Compilation Slater DB failed cases

  bugenhancementhelp wanted
  theochem/AtomDB#74 · Filter by author gabrielasd opened on Apr 25, 2024
  4

• [Release] Update RUN/COMPILE functions for the datasets

  enhancementhelp wanted
  theochem/AtomDB#18 · Filter by author gabrielasd opened on Feb 2, 2024
  1

• [Doc] Species doc attribute

  enhancement
  theochem/AtomDB#16 · Filter by author gabrielasd opened on Feb 2, 2024
  

• [Doc] Discoverability of datasets' properties

  enhancement
  theochem/AtomDB#15 · Filter by author gabrielasd opened on Feb 2, 2024
  8

• Parameters for Separated-Atom and United-Atom Limits

  theochem/AtomDB#6 · Filter by author PaulWAyers opened on Aug 2, 2023
  9