13 Pull requests merged by 2 people

• FChk: parse multipole moments saved by Q-Chem

  #1626 merged Jun 28, 2025

• Update pre-commit hook astral-sh/ruff-pre-commit to v0.12.1

  #1625 merged Jun 27, 2025

• Update cachix/install-nix-action digest to f0fe604

  #1624 merged Jun 25, 2025

• Nuclear: fix off-diagonal element sign in moment of inertia tensor

  #1610 merged Jun 25, 2025

• chore(deps): update sigstore/gh-action-sigstore-python action to v3.0.1

  #1621 merged Jun 20, 2025

• Update pre-commit hook astral-sh/ruff-pre-commit to v0.12.0

  #1617 merged Jun 20, 2025

• Parse rotational constants for DALTON, GAMESS, and xTB

  #1619 merged Jun 20, 2025

• PySCF: don't run unit tests unless they change

  #1614 merged Jun 7, 2025

• Update pre-commit hook astral-sh/ruff-pre-commit to v0.11.13

  #1613 merged Jun 7, 2025

• Add non-ghost placeholder atom symbols directly to periodic table

  #1612 merged Jun 6, 2025

• ORCA: update termination condition for parsing orbital energies

  #1611 merged Jun 5, 2025

• Gaussian: fix parsing non-default atomic charge types

  #1507 merged May 31, 2025

• Update pre-commit hook astral-sh/ruff-pre-commit to v0.11.12

  #1609 merged May 30, 2025

9 Issues closed by 2 people

• Replace periodictable and SciPy with QCElemental

  #776 closed Jun 23, 2025

• Nix: add Darwin (macOS) in CI

  #1475 closed Jun 23, 2025

• Strip output file timings

  #241 closed Jun 23, 2025

• Gaussian16-A.03 UCCSDT(T,full) successful convergence not recognized

  #1616 closed Jun 16, 2025

• Testing is slow

  #1602 closed Jun 7, 2025

• Parser fails to read ORCA coordinates with dummy atoms

  #1038 closed Jun 6, 2025

• ORCA parser fails for geometry optimization with unrestricted methods

  #1177 closed Jun 5, 2025

• PySCF support?

  #1434 closed Jun 2, 2025

• charges keywords not recognized

  #1504 closed May 31, 2025

5 Issues opened by 4 people

• Add MOPAC 23 unit test data files

  #1623 opened Jun 22, 2025

• Bump minimum required Python version from 3.7 to 3.9

  #1622 opened Jun 21, 2025

• Any plan for ORCA Hessian parser?

  #1620 opened Jun 20, 2025

• Feature Request: Add parsing capabilities for ORCA compound jobs

  #1618 opened Jun 17, 2025

• Gaussian16.A.03 single-point E UCCSD(T,full) parsing

  #1615 opened Jun 7, 2025

8 Unresolved conversations

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• versioningit pain

  #1460 commented on May 31, 2025 • 0 new comments

• io files and directories conflict with standard library when using virtualenv

  #560 commented on Jun 6, 2025 • 0 new comments

• Consider moving some parsers to a "legacy corner"

  #701 commented on Jun 20, 2025 • 0 new comments

• OpenMolcas .xyz file generation from .log file not working

  #1566 commented on Jun 23, 2025 • 0 new comments

• More stringent coverage requirements

  #613 commented on Jun 23, 2025 • 0 new comments

• Orca "grads" attribute

  #1426 commented on Jun 23, 2025 • 0 new comments

• Dependency Dashboard

  #1538 commented on Jun 28, 2025 • 0 new comments

• Gaussian v2 parser

  #1595 commented on Jun 11, 2025 • 0 new comments