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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

unreleased

0.6.4 - 2024-10-01

Added

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

0.6.3 - 2024-09-12

Added

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

0.6.2 - 2024-08-13

Added

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

0.6.1 - 2024-08-08

Added

  • Program version parser for CREST stdout.

0.6.0 - 2024-06-10

Changed

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

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.

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.

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.

0.5.0 - 2023-08-31

Changed

  • Updated pydantic from v1 -> v2.

0.4.1 - 2023-07-19

Changed

  • Updated qcio from 0.3.0 -> 0.4.0.

0.4.0 - 2023-07-17

Changed

  • Updated to used qcio>=0.3.0 flattened models and the SinglePointResultsobject.

0.3.2 - 2023-06-29

Fixed

  • Updated package description in pyproject.toml from TeraChem specific parsing and MolSSI to all QC packages and qcio.

0.3.1 - 2023-06-29

Added

  • Git commit parsing for TeraChem as part of version parsing

Changed

  • qcio >=0.1.0 -> >=0.2.0

0.3.0 - 2023-06-28

Changed

  • Dropped support for QCSchema models and changed to qcio data models.
  • parse function now raises NotImplementedError and the default use case is to use parse_computed_prop instead and ignore inputs and provenance data. This is the minimum spec since QC programs can be powered using structured inputs and qcop. I may go back to parsing entire SinglePointSuccess/FailedOutput objects if use cases arise.

0.2.1 - 2023-03-25

Changed

  • Generalized CUDA error: regex to catch all CUDA errors.

0.2.0 - 2023-03-24

Added

  • cli interface for parsing TeraChem outputs from the command line.
  • parse_natoms, parse_nmo, parse_total_charge, parse_spin_multiplicity

Removed

  • Removed Hessian matrix dimension checking from parse_hessian. Dimension validation is already done via pydantic on the AtomicResult object.

0.1.0 - 2023-03-23

Added

  • Basic parsers for energy, gradient, Hessian (frequencies) calculations.
  • Can return either AtomicResult or FailedOperation objects depending on whether calculation succeeded or failed.
  • Tests for all parsers and the main parse function.