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Change Log

All notable changes to this project will be documented in this file. This project adheres to Semantic Versioning.

0.7.3

  • placeholder.

0.7.2

  • Replace pd.DataFrame.append with pd.concat.
  • Fix size-1 molecular dataframes not being correctly updated.

0.7.1

  • Deprecate usage of Molecule.get_formula in favor of a PLAMS <=1.5.1-based backport.

0.7.0

  • Add a new PDBContainer method for creating rdkit molecules.
  • Expose the index_to_pandas function.
  • Various fixes.

0.5.1

  • Fixed an issue where not all properties were copied from the .csv to the .hdf5 file.

0.5.0

  • Removed the .yaml job recipe storage component of the Database class.
  • Added a function for validating property Groups.
  • Cleaned up the Database class.
  • Ensure that all content written to the .csv files is also written to the .hdf5 file.
  • Pass the "logger" group directly to the hdf5_log functions.
  • Added prop_to_dataframe(), a function for converting property Datasets into DataFrames.
  • Added set-based methods to `PDBContainer`: .union(), .intersection(), .difference() & .symmetric_difference().
  • Added PDBContainer.concatenate().

0.4.0

  • Updated the hdf5 logging system.
  • Moved all dtype-related functions and data to dataCAT.dtype.
  • Cleaned up the global namespace.
  • Added the PDBContainer.index attribute.
  • Create the index Dataset when calling PDBContainer.create_hdf5_group(). Aforementioned Dataset is used as dimensional scale.
  • Provide users more control over the keyword arguments used for creating datasets.
  • Fixed an issue where`PDBContainer.to_molecules()` would set values as numpy scalars rather than using its builtin counterparts.
  • Added an API for creating and managing datasets for containing quantum-mechanical properties in hdf5 format.
  • Cleaned up the backwards-compatibility checks in dataCAT.create_database.

0.3.1

  • Fixed bug with the PDBContainer hashing system.
  • Moved part of the hdf5 database creation process to PDBContainer.create_hdf5_group().
  • Added PDBContainer.keys() and PDBContainer.values().
  • Moved a number of test files to dataCAT.testing_utils and dataCAT.data.
  • Ignore flake8 N806.
  • Added a test for building wheels.
  • Added h5py to install_requires.
  • Check for the presence of rdkit when running setup.py.
  • Added PDBContainer.validate_hdf5().
  • Execute .validate_hdf5() automatically when .to_hdf5() or .from_hdf5() crashes.
  • Moved hdf5_availability() from Database to dataCAT.functions.
  • Cleaned up the global namespace.
  • Added libver="latest" to Database.hdf5.

0.3.0

  • Overhauled the .pdb storage system.
  • Introduced the PDBContainer class.
  • Renamed dataCAT.database_functions to dataCAT.functions.

0.2.2

0.2.1

  • Store the __version__ of CAT, Nano-CAT and Data-CAT in the hdf5 file.
  • Store the content of the .csv file also in the .hdf5 file.
  • Reach a test coverage of >= 80%.

0.2.0

  • Moved from travis to GitHub Actions.
  • Enabled tests for Python 3.8.
  • Added tests using flake8 and pydocstyle.
  • Removed the unused requirements.txt file.
  • Cleaned up setup.py.
  • Cleaned up the context managers; removed the MetaManager class in favor of functools.partial.
  • Cleaned up the DFCollection class; renamed it to DFProxy.

0.1.5

  • Decapitalized all references to "QD".
  • Import assertions from AssertionLib rather than CAT.

0.1.4

  • Updated the handling of assertions, see CAT.assertions.assertion_manager.

0.1.3

  • Lowered Python version requirement from >=3.7 to >=3.6.
  • Changed the dataCAT.Metamanager() class from a dataclass into a subclass of collections.abc.Container()

0.1.2

  • Updated many __str__ and __repr__ methods.
  • Added the Database.__eq__ method.
  • Moved context managers to dataCAT.context_managers
  • Moved (and renamed) the DF() class to dataCAT.df_collection.DFCollection().
  • Added more tests.

0.1.1

[Unreleased]

  • Empty Python project directory structure.