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[GSoC] Refactor promolecule module

gsocGoogle Summer of Code projectGoogle Summer of Code project

Status: Open.

#152 In theochem/AtomDB;

· gabrielasd opened on May 31, 2025

[GSoC] Update database storage and version control

gsocGoogle Summer of Code projectGoogle Summer of Code project

Status: Open.

#151 In theochem/AtomDB;

· gabrielasd opened on May 31, 2025

[GSoC] Migrate message pack datasets to HDF5 format

gsocGoogle Summer of Code projectGoogle Summer of Code project

Status: Open.

#150 In theochem/AtomDB;

· gabrielasd opened on May 31, 2025

[GSoC] Add verion control for datasets

gsocGoogle Summer of Code projectGoogle Summer of Code project

Status: Open.

#149 In theochem/AtomDB;

· gabrielasd opened on May 31, 2025

[GSoC] Set up HDF5 file structure for datasets

gsocGoogle Summer of Code projectGoogle Summer of Code project

Status: Open.

#148 In theochem/AtomDB;

· gabrielasd opened on May 31, 2025

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

gsocGoogle Summer of Code projectGoogle Summer of Code project

Status: Open.

#147 In theochem/AtomDB;

· gabrielasd opened on May 31, 2025

Improve README with Examples & Real-World Applications

documentationImprovements or additions to documentationImprovements or additions to documentation

good first issueGood for newcomersGood for newcomers

Status: Open.

#145 In theochem/AtomDB;

· SophiaLi20 opened on Mar 13, 2025

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

Status: Open.

#144 In theochem/AtomDB;

· SophiaLi20 opened on Mar 4, 2025

Zero-electron systems

Status: Open.

#136 In theochem/AtomDB;

· PaulWAyers opened on Dec 10, 2024

Document species covered by each dataset

documentationImprovements or additions to documentationImprovements or additions to documentation

enhancementNew feature or requestNew feature or request

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#132 In theochem/AtomDB;

· gabrielasd opened on Dec 6, 2024

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

Status: Open.

#127 In theochem/AtomDB;

· PaulWAyers opened on Nov 2, 2024

Compilation Gaussian excited state cases

enhancementNew feature or requestNew feature or request

help wantedExtra attention is neededExtra attention is needed

Status: Open.

#88 In theochem/AtomDB;

· gabrielasd opened on May 9, 2024