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CHANGELOG.md

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Version 1.0.0 (6/10/2023)

New

  • Add new aliases for CP2K potentials

Changed

  • Dropped support for Python 3.6 and 3.7
  • Finished the QMFlows 0.12.0 deprecations
  • Switched from setup.cfg to pyproject.toml
  • Misc annotation improvements
  • Switch from setup.py to pyproject.toml
  • Add support for Python 3.12

Version 0.13.0 (19/04/2023)

New

  • Revert the qmflows.packages.registry deprecation
  • Add formal python 3.11 support
  • General CI clean up

Changed

  • Changed the default CP2K executable extension from .popt to .ssmp

Version 0.12.1 (18/05/2022)

New

  • Add the MO index and occupation numbers to the CP2K orbital output.

Changed

  • Explicitly raise when the line with the number of orbitals doesn't have any actual orbitals.

Fixed

  • Fixed various bugs related to the parsing of unrestricted orbitals.

Version 0.12.0 (13/04/2022)

New

  • Add support for parsing CP2K basis sets consisting of multiple exponent sets.

Changed

  • Removed the upper version bounds of noodles and pyparsing.
  • Remove MO padding when the requested MO range in CP2K is larger than the number of available MOs.
  • Restructured the layout of the QMFlows' submodules; the old layout has been deprecated.
  • The nested sub-modules qmflows.packages, .parsers and .templates have been flatened somewhat.
  • Removal of the qmflows.settings module; the Settings class should be imported from the main qmflows namespace.
  • Renaming the qmflows.parsers.cp2k.cp2KBasisParser function to cp2k_basis_parser.
  • Removal of the registry, load_properties, SerMolecule and SerSettings functions from the qmflows.packages namespace.
  • Moving the example_freqs, example_H2O2_TS, example_generic_constraints and example_partial_geometry_opt functions from qmflows to the qmflows.examples namespace.

Fix

  • Do not extract the CP2K version via cp2k.popt --version, read it directly from the .out file.

Version 0.11.2 (07/01/2022)

Changed

  • Reworked the CP2K basis set parser; allow it to return aliases of basis set names.

Version 0.11.1 (21/01/2022)

New

  • Introduced a new template for frequency analyses with CP2K (#278).
  • Allow dir() to work on result-based generic properties.
  • Added the basis and potential generic keywords to CP2K.

Version 0.11.0 (17/11/2021)

New

  • Add support for reading CP2K MOs from unrestricted calculations.
  • Add support for reading CP2K >=8.2 MOs.
  • Add a template for (CP2K) cell optimizations: qmflows.cell_opt.
  • Add a generic keyword for the CP2K GAL19 non-bonded forcefield.
  • Add 6 new generic properties to qmflows.cp2k and qmflows.cp2k_mm outputs:
    • volume
    • forces
    • coordinates
    • temperature
    • lattice
    • pressure

Changed

  • Make qmflows.Package instance more compatible with builtin functions.
  • Remove the unused __block_replace functionality.
  • Remove the cell parameters from the qmflows.cp2k_mm templates.
  • Remove the 2-digit restriction from CP2K cell parameters.
  • Check for duplicate keys when parsing .yaml inputs.
  • QMFlows templates are now always copied when getting them (requires Python >= 3.7).
  • Make RDKit an optional dependency (requires Python >= 3.7).

Fix

  • Fix the ResultWrapper parameters being ordered incorrectly.
  • Fix qmflows.cp2m_mm ignoring the executable key.
  • Fix qmflows.InitRestart failing on consecutive calls.
  • Fix qmflows.CP2KMM_Result not inheriting from qmflows.CP2K_Result.
  • Remove usage of the CP2K USE_ELEMENT_AS_KIND keyword.

Version 0.10.4 (07/09/2020)

New

  • Introduced a flag for keeping the Log files

Fix

  • Improve CP2K error reporting (#209)

Version 0.10.3 (12/06/2020)

New

  • Added tests for generating the Sphinx documentation.

Changed

  • Replaced requirements.txt with .readthedocs.yml.
  • Fixed the jupyter notebook in the documentation.

Version 0.10.2 (12/06/2020)

New

  • Allow other cp2k executable: cp2k.sopt, cp2k.psmp, etc.

Version 0.10.1 (09/06/2020)

Changed

  • Exposed InitRestart to the main QMFlows __init__.py file.
  • Exchanged plams.init() / plams.finish() for qmflows.InitRestart in the qmflows.run() function.
  • Store the cache.db file in the PLAMS working directory.

Version 0.10.0 (XX/03/2020)

Added

Removed

Changed

  • Used Path instead of str.

Version 0.9.0 (27/11/2019)

Changed

  • Use autopep to format the code

Removed

  • Interface to HDF5
  • Turbomol Parser
  • graphviz dependency

Version 0.8.0 (17/06/2019)

Changed

  • Used pyyaml for the templates instead of JSON
  • Updated documentation
  • Test wiht python 3.7

Version 0.4.0 (25/02/2019)

Changed

  • Moved all the functionality to build and analysis quantum dot structures to their own repo
  • Moved molkit functionality to PLAMS

08/01/2019

Removed

  • Quantum Dots builder functionality moved to CAT

19/10/2018

Added

  • Quantum Dots builder functionality

Changed

Removed

  • Dead code related to all noodles API
  • All the import *
  • Dead code from components including PES

Fixed

  • Job manager issue when removing a SCM job

02/12/2018

Added

  • Ligand MOPAC+COSMO-RS property calculation
  • Inter-ligand activation strain analysis have been (UFF)

Changed

  • Ligand optimization has been overhauled