v2025.1.24

PR #4159 by @DanielYang59

• Objective: Enhance the reliability and efficiency of float comparison in the codebase.
• Improvements:
  • Avoid using == for float comparisons to fix issue #4158.
  • Replace assert_array_equal with suitable alternatives like assert_allclose for floating-point arrays to accommodate numerical imprecision.
  • Improve the _proj function implementation, resulting in approximately a threefold speed increase.
  • Substitute sequences of float comparisons using == in list/tuple/dict structures.
  • Conduct various type and comment enhancements.

PR #4190 by @benrich37

• Objective: Introduce a structured and organized approach to represent data from JDFTx output files.
• Key Features:
  • Hierarchical Class Structure: Implemented a hierarchy of classes to represent JDFTx output file data, without inheriting from one another. Key classes include:
    • JDFTXOutputs, JDFTXOutfile, JDFTXOutfileSlice
    • Sub-structures like JOutStructures, JElSteps, etc.
  • Modules Introduced:
    • outputs.py: Provides a robust Pythonic representation of a JDFTx output file.
    • jdftxoutfileslice.py: Represents a “slice” of a JDFTx output file.
    • joutstructures.py: Represents a series of structures within an output file slice.
    • joutstructure.py: Represents a single structure within an output file.
    • jelstep.py: Manages SCF steps and convergence data.
    • jminsettings.py: Abstract class for managing input minimization settings, with subclasses for various settings types.

PR #4189 by @benrich37

• Objective: Develop a Pythonic representation for inputs used in JDFTx calculations.
• Key Features:
  • inputs.py module introducing JDFTXInfile class.
  • Helper modules:
    • generic_tags.py: Includes "Tag" objects to define structures expected by JDFTx inputs.
    • jdftxinfile_master_format.py: Facilitates the creation of appropriate "Tag" objects.
    • jdftxinfile_ref_options.py: Contains lists of valid inputs for various tags, such as XC functionals for the "elec-ex-corr" tag.