Cp2k-input-tools

Latest version: v0.9.1

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0.6.0

* `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

* 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

* 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

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

0.3.3

* updated URLs after the move to cp2k
* updated version for `transition` dependency

0.3.2

* 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

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