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CHANGELOG.md

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[0.5.0] - 2021-07-29

  • cp2kparse: parse SIRIUS warnings & errors
  • cp2kparse: parse DOI for automated citation generation
  • bandstructure_parse: add API (based on cp2k_bs2csv script)
  • cp2k_bs2csv: move to cli and use click (adds output dir option)

[0.4.0] - 2021-07-19

  • cp2kparse/api: can now parse forces
  • cp2kparse: gained a highlight mode to show what gets matched
  • cp2kparse: moved to click for providing the CLI to improve UX
  • cp2kparse/api: fix bug with parsing line continued kv
  • api: introduced BlockMatch to provide more info about the match (like the char span)
  • cp2k_bs2csv: generate files in CWD rather than in source dir

[0.3.1] - 2020-09-09

  • cp2k_pdos: add support for list-of-atoms output

[0.3.0] - 2020-09-09

  • add cp2k_pdos tool
  • reorganize scripts/ dir

[0.2.0] - 2020-05-05

  • add cp2k_bs2csv with support for CP2K v8+ and an API
  • add xyz_restart_cleaner

[0.1.4] - 2020-04-03

  • updated project urls

[0.1.3] - 2020-02-25

  • more tests
  • functionality to 'sanitize' key names

[0.1.2] - 2020-02-19

  • parse more key-value sections and divide into subsections
  • support yaml for output
  • allow pulling only specific keys

[0.1.1] - 2020-02-19

(release testing)

[0.1.0] - 2020-02-19

Initial release