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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

Added

  • Environment variable control for:
  • TCPB_HOST
  • TCPB_PORT
  • TCPB_FRONTEND_HOST
  • TCPB_FRONTEND_CLIENT

Changed

  • Collect stdout and files by default if using TCPBFrontendClient
  • Renamed kwarg to compute raise_error -> raise_exc to match qcop.
  • Default behavior for TCPBFrontendClient is now to collect stdout and files.
  • program_output appended to exc.program_output.
  • TCPBFrontendClient collects stdout and files even if a calculation fails.

0.14.0 - 2024-09-10

Added

  • GitHub workflows for basic code quality.
  • release.py script.

Changed

  • Changed build system from flit to poetry to standardize with other MtzGroup lab projects.
  • 🚨 Updated minimum Python version from 3.7 -> 3.9.
  • Updated package dependencies.
  • Updated devops system. Removed black, isort, flake8 in favor of latest version of ruff.
  • Updated documentation dependencies.

Removed

  • Checks for bond_order in the tests as this value is no longer returned by default by the TeraChem server.
  • TCFEKeywords checks. Just passing arguments to the TCFEClient.compute() function now.

0.13.2

Fixed

0.13.1

Changed

  • Pegged pydantic version <2.0.

0.13.0

Changed

  • Moved the stdout upon crashing of TeraChem server from FailedOperation.extras to FailedOperation.error.extras. This circumvents https://github.com/MolSSI/QCEngine/issues/397 and is probably a better place for the error data anyways.

0.12.1

Changed

  • Hacked in a solution for the TeraChem server being off-by-one on the job directory so that we can collect stdout files when the server crashes. It's still impossible to collect stdout if its the first job (and a failed job) run by the server due to the server returning -1 for the job_dir on the status message. Henry will look into fixing the server as per https://github.com/mtzgroup/terachem/issues/138.

0.12.0

Changed

  • Bump support from python 3.6 -> 3.7 (3.6 has end-of-life'd)
  • Peg protobuf to 3.20.1 since newer versions do not support our outdated _pb2.py protobuf files.

0.11.0

Changed

  • Return FailedOperation instead of raising exceptions in .compute() methods.
  • Use TCFEKeywords enums throughout code.
  • Collect tc.out, if possible, when computation fails.

0.10.1

Changed

  • Moved job_output_to_atomic_result to be method on client objects so that AtomicResult.provenance can be dynamically set correctly depending on which client is used.

0.10.0

Added

  • Documentation and mkdocs website on GitHub pages. Docs available here

Changed

  • Renamed AtomicInput.extras['tcfe:config'] -> AtomicInput.extras['tcfe:keywords']

0.9.0

Added

  • Configuration parameters for controlling TCFrontEndClient behavior:

  • native_files: list[str] - List of natives files to collect. If none passed, all files will be collected.

  • Tests for TCFrontEndClient file put/get behaviors.

Changed

  • Refactored TCFrontEndClient

Removed

  • Construction of molden file from protocol buffer outputs. Molden files can now be requested directly from the Frontend client.

0.8.1

Added

  • TCFrontEndClient to enable access to the files written by TeraChem and upload input files for TeraChem, in particular c0 files as initial wavefunction guesses.

  • Configuration parameters for controlling TCFrontEndClient behavior are found in AtomicInput.extras['tcfe:config'] and include:

    1. c0 | ca0 and cb0: bytes - Binary files to use as an initial guess wavefunction
    2. scratch_messy: bool - If True client will not delete files on server after a computation
    3. uploads_messy: bool - If True client will not delete uploaded c0 file(s) after a computation
  • Client also supports AtomicResultProtocols stdout and native_files.

Changed

  • qcelemental required version bumped from >=0.17.0 to >=0.24.0 to support native_files field for returning files. See qcelemental note. Note I am breaking the convention and returning binary data as well since I have more control over file access via the TCFrontEndClient than anticipated in the qcelemental/qcengine specification. Additionally I need the binary c0 file to use as initial guesses for TeraChem computations.

Removed

0.8.0 - 2021-05-26

Added

  • Many IMD values to the result.extra['qcvars'] dict
  • result.wavefunction now contains WavefunctionProperties

Changed

  • result.extras['qcvars']['bond_order'] -> result.extras['qcvars']['meyer_bond_order']
  • Many values in result.extras['qcvars'] moved to result.extras['job_extras'] if they didn't pertain to quantum chemistry values.
  • result.extras['qcvars']['orb{a,b}_{energies,occupations}'] moved to result.wavefunction. Note these will only be returned if AtomicInput.protocols.wavefunction = "all".

Removed

  • Removed unused documentation setup. Can add documentation with mkdocs later if needed.

0.7.2 - 2021-03-10

Changed

  • Learned that AtomicResult is supposed to be a full superset of AtomicInput used to generate the result. Changed utils.job_output_to_atomic_result() to reflect this reality.

0.7.1 - 2021-03-10

Added

  • imd_orbital_type specific keyword extraction to support creation of molden files.

0.7.0 - 2021-02-26

Added

  • TCCloud.compute(atomic_input: AtomicInput) -> AtomicResult top level method to create MolSSI QCSchema compliant interface.
  • pyproject.toml
  • more examples in /examples that leverage the new QCSchema interface
  • utils.py that contains basic utilities for transforming inputs/outputs to QCSchema format.

Changed

  • Using flit instead of setuptools for packaging.
  • Compatible with only python 3.6+ (adding type annotations)

Removed

  • setup.py
  • Unused and broken test files including non functional mock server.

r0.6.0 - 2021-02-25

Changed

  • Added Henry's molden file constructor function.

0.5.x - Long long ago

Added

  • All of Stefan's original code.