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CHANGELOG.rst

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Changelog

All notable changes to this project after version 1.0.1 will be documented in this file.

The format is based on [Keep a Changelog](http://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](http://semver.org/spec/v2.0.0.html).

[v1.0.1]

This is to be consider the first production release. Backwards compatibility is broken.

[v0.3.0]

This is a major rewrite to be compatible with AiiDA core beta release. Backwards compatibility is broken.

[v0.2.4]

Added - vasp.base workchain which transparently calls through to the 'vasp.vasp' calculation and restarts if appropriate.

  • restarting conditions are minimal yet (only submission failed will trigger a retry)
  • vasp.relax workchain which specializes in structure relaxation and optionally iterates until the structure converges.
  • 'vasp.calc.immigrant' added in order to support VASP import Aiida-external jobs.

Changed - PotcarData.get_potcars_from_structure() now returns an entry for each kind.name in the structure, not one per kind.symbol

  • PotcarData.get_potcars_dict() no longer fails if there is more than one PotcarData with the same full name in the family
  • Minor changes in parser.

[v0.2.3]

Changed - fixed POSCAR writing (was writing 'direct' followed by cartesian coordinates)

Removed - pruned outdated parts of documentation

[v0.2.2] - 2018-03-15

Changed - missing requirement added

  • PyPI description and keywords updated

[v0.2.1] - 2018-03-12

Added - Allow Structures which do not have sites of same element grouped

  • Allow using different potentials for atoms of same element in a structure
  • VaspCalculation's settings input now accepts poscar_precision key to set maximum precision for coordinates in POSCAR
  • This can be indicated in the structure by adding sites with same symbol but different name.
  • io.poscar.PoscarIo, POSCAR writer replacing pymatgen one, to be replaced by parsevasp.

Changed - Use always the same order for species in POSCAR and POTCAR - POSCAR float precision default changed to 10 decimal places

[v0.2.0] - 2018-03-07

Added - data.potcar.PotcarData (vasp.potcar) & data.potcar.PotcarFileData, replacement for PawData

  • PotcarData is shareable, holds no licenced data
  • PotcarFileData holds the licenced POTCAR file
  • io.potcar.PotcarIo, handle conversion between File and DB representation of POTCAR information
  • io.potcar.MultiPotcarIo, handle concatenation and splitting of POTCAR files containing multiple potentials
  • verdi data vasp-potcar, CLI for importing and exporting POTCAR files
    • uploadfamily, loads a set of POTCAR files into the db
    • exportfamily, creates a compressed archive of POTCAR files in a family
    • listfamilies, list existing POTCAR families
  • io.outcar.OutcarParser, parses some information from OUTCAR file
  • calcs.VaspCalculation and descendants
    • inputs: settings:ParameterData additional settings that are not passed to VASP but to parsers etc

Changed - calcs.VaspCalculation and descendants

  • inputs: paw:PawData -> potentials:PotcarData
  • parsers.vasp.VaspParser, redesigned
    • parses OUTCAR too (or tries to)
    • takes parser_options that can be given in the settings input in a VaspCalculation
  • renamed data.paw.PawData -> data.paw.LegacyPawData
    • LegacyPawData can not be stored or changed (read-only)

Removed - io.potcar.PawParser

Deprecated - PawData is deprecated and has been renamed LegacyPawData, it can be used to read PawData database objects.

[v0.1.1]

Baseline