Release 0.10.3

0.10.3 - 2025-02-08

Changed

• Updated qcparse from 0.7.2 to 0.7.3 to address parsing bug of normal mode cartesian coordinates from CREST's output.

Release 0.10.2

0.10.2 - 2025-02-07

Added

• GitHub actions for building tagged Docker images and pushing them to Docker Hub.

Changed

• Updated all dependencies for conda/micromamba env.lock file.

Removed

• Removed xtb from pyproject.toml. The xtb-python library is no longer under active development. tblite has been created to power the Fortran implementation of xtb and dftb+. There is a python wrapper for tblite available on conda-forge at tblite-python.

Release 0.10.1

0.10.1 - 2025-02-05

Changed

• More flexibly defined qcop dependency from ^0.9.1 to >=0.9.1.
• Upgraded dependencies in poetry.lock file to use latest qcop, qcio and qcparse libraries for fuller CREST support in docker images.

Release 0.10.0

0.10.0 - 2024-09-12

Changed

• 🚨 Bumped minimum python version from 3.8 -> 3.9.
• Updated all conda dependencies in env.lock.
• Removed Intel's openmp from env.yaml since they seem to have removed their channel. Replaced it with llvm-openmp.
• Updated to qcelemental 0.28.0 as this is required for psi4 1.9.
• Upgraded all python package dependencies.
• Dropped black and isort in favor of ruff.
• Updated typing syntax to python 3.9.
• Updated base image from mambaorg/micromamba:1.4-jammy -> mambaorg/micromamba:1.5-jammy.

Added

• Support for CREST conformer searches (interface support via new qcop. Binary via conda).

Release 0.9.0

0.9.0 - 2024-07-19

Changed

• Updated to qcop ^0.8.0 and qcio ^0.11.0.

Release 0.8.1

0.8.1 - 2024-07-12

Added

• release.py script.

Changed

• Updated qcop and qcio. Reverts back to Structure.identifiers over Structure.ids. Adds 10x performance gain to xtb by solving their overthreading issue.

Release 0.8.0

0.8.0 - 2024-07-10

Changed

• 🚨 Updated qcio and qcop to use new Structure instead of Molecule

Release 0.7.2

0.7.2 - 2024-06-13

Changed

• Updated to qcio 0.9.3 which properly registers all concrete classes of ProgramOutput[InputType, ResultsType on output.py module for celery serializers.
• Updated to qcop 0.6.2 which properly sets exc.program_output on all exception classes.
• Updated all packages with poetry lock.
• Updated syntax in examples scripts to be more comprehensive.

Release 0.7.1

0.7.1 - 2024-06-10

Changed

• Updated qcio 0.6.0 -> 0.6.1 to fix AdapterError subclasses not passing the .program_output argument correctly to parent classes so celery was failing to serialize this attribute on the exception object.
• Updated all dependencies to the latest versions in poetry.lock. (poetry lock)

Release 0.7.0

0.7.0 - 2024-04-23

Changed

• Updated to qcop=^0.6.0 and qcio=^0.9.0 to use latest Generic data structures including ProgramOutput[InputType, ResultsType] as a replacement for all other output models.