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nonphysical kwarg not passed when creating molecule with Molecule.from_data

Status: Open.

#396 In MolSSI/QCElemental;

· philipmnel opened on Mar 19, 2026

Allow latest versions of packages

Status: Open.

#381 In MolSSI/QCElemental;

· jevandezande opened on Nov 4, 2025

1 test fails: KeyError: 85783535

Status: Open.

#380 In MolSSI/QCElemental;

· yurivict opened on Oct 30, 2025

Python 3.14 failure

Status: Open.

#375 In MolSSI/QCElemental;

· awvwgk opened on Sep 4, 2025

Switch to pydantic v2

Status: Open.

#374 In MolSSI/QCElemental;

· LecrisUT opened on Jul 31, 2025

adding dtype='pdb' to to_file

Status: Open.

#369 In MolSSI/QCElemental;

· shehan807 opened on Apr 9, 2025

Solvation Specification

QCSchema v3

Status: Open.

#362 In MolSSI/QCElemental;

· wavefunction91 opened on Dec 2, 2024

error handling in v2

QCSchema v2

Status: Open.

#356 In MolSSI/QCElemental;

· loriab opened on Oct 30, 2024

Support specifying general contraction schemes in the basis set

Status: Open.

#351 In MolSSI/QCElemental;

· awvwgk opened on Sep 18, 2024

PSA: pubchem loose (name_type=word) searches failing

Status: Open.

#339 In MolSSI/QCElemental;

· loriab opened on Jun 19, 2024

PSA: Pydantic v1/v2 and the QCArchive + Psi4 stack

QCSchema v2

Status: Open.

#323 In MolSSI/QCElemental;

· loriab opened on Aug 30, 2023

Include extras in get_hash function of Molecule

Status: Open.

#316 In MolSSI/QCElemental;

· awvwgk opened on Aug 2, 2023