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CHANGELOG.md

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Change Log

[0.9.1] - 2024-02-16

  • chores

[0.9.0] - 2023-12-08

  • basissets: add support for new-style All-Electron basis sets
  • cp2kgen: add --zip option, similar to Python's zip function
  • reorganize basisset and pseudo datatypes dir (although should remain compatible)
  • basissets: add parsing and converting options from CRYSTAL07 format
  • reformat code as part of the move from pyflake to ruff
  • bump minimal required Python version to 3.9
  • update and fix LSP implementation
  • update to Pydantic 2+
  • resolved some code smells

[0.8.2] - 2022-04-21

  • fix issue with base_dir and click v7's path_type, thanks to @yakutovicha for the initial fix
  • bump pre-commit tools, mypy, fix some style issues

[0.8.1] - 2022-01-14

  • fix error when parsing values with an 'internal_cp2k' default unit (#54)
  • give more info when encountering parser errors for basisset data

[0.8.0] - 2021-10-08

PseudopotentialData/BasisSetData:

  • Ue pydantic.BaseModel instead of dataclasses wrapper.
  • This fixes an issue with default values provided for example for the nlcc for Pseudos attribute.
  • from_dict helper is still provided but deprecated, the type_hooks parameter gets ignored.
  • Some fields can now be loaded with both their name and their alias (coeffs vs coefficients), which was the motivation for the type_hooks in the first place.
  • Drop dacite requirement.

[0.7.3] - 2021-07-23

  • PseudopotentialData/BasisSetData: expose dacites type_hooks for field aliasing
  • fix a typing issue

[0.7.2] - 2021-07-22

  • relax click dependency to permit 7.1.x

[0.7.1] - 2021-07-22

  • updated XML definition to include SIRIUS options
  • the emit_comments argument of the datafile_iter is now properly respected
  • files generated with cp2kgen now have a comment header to indicate how they were generated

[0.7.0] - 2021-06-22

  • add new cp2k-datatafile-lint script to lint/pretty-print CP2K datafiles (pseudos/basissets)
  • switch to click for CLI generation
  • tighten internal parser types by using dataclasses and mypy
  • include CLI in docs

[0.6.3] - 2021-05-13

  • fix the language-server-protocol implementation various errors, introduced by pygls update, not detected by running tests due to bogus skip structure
  • update CP2K XML schema to get revised libxc sections (#42)
  • update jinja2 and sphinx dependencies

[0.6.2] - 2021-05-05

  • fix bug in the simplified parser where repeated keywords were not emitted properly, again #32 but slightly different. This reintroduced the usage of tuples for multi-word keywords as a way to do repeated keyword and multi-word merging. Mostly visible internally since JSON and YAML do not emit tuples.
  • introduce switch to select the string to which a repeated default keyword is mapped to, as it seems, aiida-cp2k chose " " (one space), as requested in #36

[0.6.1] - 2021-05-05

  • fix bug in the simplified parser where repeated keywords were not emitted properly (#32)

[0.6.0] - 2021-05-03

  • fromcp2k now has a -f/--format to select the format
  • fromcp2k can now emit an aiida-cp2k calculation run script template
  • the API now has a CP2KParserAiiDA which sets the required options to generate an aiida-cp2k compatible parameter dictionary, as a convenience function instead of the user having to tune CP2KParserSimplified
  • unit parsing is now case insensitive
  • the exception thrown by the parser now includes more context by referencing the current Section
  • more documentation

[0.5.1] - 2020-05-12

  • simplified parser: add tuning knobs to adjust tree output for aiida-cp2k
  • give proper message for invalid preprocessor variables
  • add tests for the language-server
  • more tests

[0.5.0] - 2020-05-04

  • implement support for XCTYPE
  • implement support for multiple include directories
  • .parse() is now fully idempotent (but not re-entry safe)
  • the parser object has now a well-defined state after parsing (requirement for using it as a completion engine)
  • internal representation change to a tree with dataclasses, and nested dicts (canonical and simplified) are now "views" of that
  • adding method to obtain parsed (and unit converted) COORD section
  • preprocessor is now a proper iterator (returning pre-processed lines) with access to its internal state (requirement for improved error messages)
  • more tests

[0.4.0] - 2020-04-07

  • misc bug fixes
  • more testing for error cases
  • initial release with the language server

[0.3.3] - 2020-04-03

  • updated URLs after the move to cp2k
  • updated version for transition dependency

[0.3.2] - 2020-02-17

  • support setting preprocessor variables and default values for them (introduced in CP2K 8.0)
  • update dependencies and add more tests of unit conversions
  • don't simplify sections under bool- or int-valued keys

[0.3.1] - 2019-10-23

  • initial release of the cp2kget tool to fetch values from a CP2K input (restart) file

[0.3.0] - 2019-10-22

  • initial release with the cp2kgen tool
  • added more tests and some bugfixes
  • improved documentation

[0.2.5] - 2019-10-07

  • fix parsing comments starting with # instead of ! (thanks to stanos4)
  • switch to ruamel.yaml for proper scientific notation support in YAML
  • implement parsing of fractional numbers

[0.2.4] - 2019-10-03

  • fix logic for simplified possibly ambiguous input
  • fix issue with inline comments not properly filtered

[0.2.3] - 2019-09-24

  • fix issue with preprocessor variable substitution

[0.2.2] - 2019-09-16

  • fix issue with parsing empty lines

[0.2.1] - 2019-09-12

  • make API easier to use by moving the default XML path
  • add API documentation to README.md

[0.2.0] - 2019-09-11

  • improve test coverage (a lot)
  • implement seperate simplified and canonical formats
  • implement different key transformation functions
  • implement unit conversion via pint
  • resolve ambiguities better in simplified schemes
  • fix corner cases

[0.1.0] - 2019-08-30

Initial release