Issues

• QCElemental 0.50.2 v2 API can't be imported in Python 3.14

  MolSSI/QCElemental#407 · Filter by author awvwgk opened on Jun 23, 2026
  1

• 0.30.2 release missing

  MolSSI/QCElemental#399 · Filter by author mbanck opened on May 9, 2026
  1

• nonphysical kwarg not passed when creating molecule with Molecule.from_data

  MolSSI/QCElemental#396 · Filter by author philipmnel opened on Mar 19, 2026
  1

• Allow latest versions of packages

  MolSSI/QCElemental#381 · Filter by author jevandezande opened on Nov 4, 2025
  1

• 1 test fails: KeyError: 85783535

  MolSSI/QCElemental#380 · Filter by author yurivict opened on Oct 30, 2025

• Python 3.14 failure

  MolSSI/QCElemental#375 · Filter by author awvwgk opened on Sep 4, 2025
  1

• Switch to pydantic v2

  MolSSI/QCElemental#374 · Filter by author LecrisUT opened on Jul 31, 2025
  6

• adding dtype='pdb' to to_file

  MolSSI/QCElemental#369 · Filter by author shehan807 opened on Apr 9, 2025

• Solvation Specification

  QCSchema v3
  MolSSI/QCElemental#362 · Filter by author wavefunction91 opened on Dec 2, 2024
  2

• error handling in v2

  QCSchema v2
  MolSSI/QCElemental#356 · Filter by author loriab opened on Oct 30, 2024
  1

• Support specifying general contraction schemes in the basis set

  MolSSI/QCElemental#351 · Filter by author awvwgk opened on Sep 18, 2024

• PSA: pubchem loose (name_type=word) searches failing

  MolSSI/QCElemental#339 · Filter by author loriab opened on Jun 19, 2024
  2

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

  QCSchema v2
  MolSSI/QCElemental#323 · Filter by author loriab opened on Aug 30, 2023
  7

• Include extras in get_hash function of Molecule

  MolSSI/QCElemental#316 · Filter by author awvwgk opened on Aug 2, 2023

• BaseSettings has moved to a new package pydantic-settings

  MolSSI/QCElemental#312 · Filter by author shivupa opened on Jul 4, 2023
  5

• Make basis set optional in WavefunctionProperties

  MolSSI/QCElemental#302 · Filter by author awvwgk opened on Feb 15, 2023

• Setup qcel.models.Molecule with non-contiguous fragments

  MolSSI/QCElemental#298 · Filter by author awvwgk opened on Nov 8, 2022
  5

• Unsuccessful atom mapping attempts

  MolSSI/QCElemental#270 · Filter by author alongd opened on Aug 22, 2021
  4

• [DISCUSSION] Reduce redundancy in model specifications

  MolSSI/QCElemental#264 · Filter by author coltonbh opened on May 20, 2021
  9

• Mass validation & mtol

  invalid
  MolSSI/QCElemental#262 · Filter by author anabiman opened on Apr 28, 2021
  4

• Reconstructing the wavefunction density from orbitals

  MolSSI/QCElemental#248 · Filter by author dotsdl opened on Jan 15, 2021
  1

• pytest requires certifi

  MolSSI/QCElemental#247 · Filter by author mbanck opened on Jan 10, 2021
  5

• Element 118 is missing from the data tables

  MolSSI/QCElemental#245 · Filter by author kjelljorner opened on Oct 18, 2020
  2

• Additional tensorial properties: polarizabilities, property tensors

  MolSSI/QCElemental#241 · Filter by author bgpeyton opened on Sep 24, 2020

• Adding Common Thermochemistry Functions

  MolSSI/QCElemental#232 · Filter by author WardLT opened on Aug 12, 2020
  3