Release 0.7.1

0.7.1 - 2025-01-15

Changed

• More flexibly defined qcio dependency version from ^0.11.8 to >=0.12.1 to account for the missing eval_type_backport package.

Release 0.7.0

0.7.0 - 2024-12-20

Changed

• 🚨 Dropped Python 3.8 support.

Removed

• black and isort in favor of ruff.

Release 0.6.4

0.6.4 - 2024-10-01

Added

• Encoders and parsers for CREST to support energy, gradient, hessian, and optimization calculations.

Release 0.6.3

0.6.3 - 2024-09-12

Added

• parse_optimization_dir(...) -> OptimizationResults for TeraChem.

Release 0.6.2

0.6.2 - 2024-08-13

Added

• CREST encoder and directory parser for conformer search output directories.

Release 0.6.1

0.6.1 - 2024-08-08

Added

• Program version parser for CREST stdout.

Release 0.6.0

0.6.0 - 2024-06-10

Changed

• Updated to qcio 0.10.0 to use new Structure rather than Molecule nomenclature.

Release 0.5.3

0.5.3 - 2024-04-04

Changed

• TeraChem parse_git_commit updated to parse_version_control_details to accommodate older versions of TeraChem compiled from the Hg days.

Removed

• TeraChem parse_version parser. It was unused given the switch to only parsing SinglePointResults objects and not Provenance objects as well. The parse_version_string function is used by qcop to get the version of the program. We do not need to set the version of the program at SinglePointResults.extras.program_version anymore.

Release 0.5.2

0.5.2 - 2023-09-27

Removed

• All input parsing details from the library.

Added

• encode top level function and encoder for TeraChem input files.

Changed

• Added FileType.stdout as default filetype argument to parse decorator to reduce boilerplate in parsers.

Release 0.5.1

0.5.1 - 2023-09-19

Changed

• Dropped Python dependency from ^3.8.1 to ^3.8. Can't remember what older dependency required 3.8.1 but it's not needed anymore.