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CHANGELOG.md

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v3.0.0:

TODO

v2.1.0:

Minor release adding a new feature, fixing a critical bug in PwParser and reducing the size of the package

Nota Bene: due to a critical bug discoverd in the PwParser (see below) the parser version has been updated to v2.1.0. Calculations parsed with an older version potentially contain incorrect reduced symmetries in the output_parameters node. Instructions to check the version of the parser that was used, can be found in the documentation

Improvements

  • Added support for the ATOMIC_FORCES card in the PwCalculation plugin [#168]
  • Tests and fixture data have been removed from the main package, massively reducing distribution size [#154]

Critical bug fixes

  • The mapping of the raw symmetry operations onto a reduced set in the PwParser contained a bug and mapped incorrect rotations [#171]

Minor bug fixes

  • Fix a bug in ProjwfcParser where due to improper sorting, projections were associated with the wrong output files [#165]
  • Adapt the keyword type to node_type in the Node.get_outputs method [#143]
  • Fix a missing parameter in the string formatter of one of the error handlers of PwBaseWorkChain [#158]

v2.0.1:

Patch release with some small bug fixes

Update to newer versions of Quantum ESPRESSO

  • Add the input helper XML files for v6.0, v6.1 and v6.2 [#135]

Bug fixes

  • Parse the standard output in the PwParser even if XML file is missing in order to still get errors in output parameters [#133]
  • Bugfix for the _error_handlers list attribute from BaseRestartWorkChain that is now appended to the correct list[#127]
  • Number of minor bugfixes to the PwParser to adapt to the updated AiiDA API [#123] [#138]
  • Fix a bug causing cmdline args to be ignored in namelists.py [#122]

v2.0.0:

Major release with a lot of new functionality, mostly centered around the workflows

Improvements

  • Implemented the BaseRestartWorkChain which defines much of the required scaffolding for any base workchain that launches a calculation [#75]
  • Add the Q2rBaseWorkChain and MatdynBaseWorkChain [#93]
  • Use the update wrappers for SeeKpath in aiida-core in the PwBandsWorkChain [#104]
  • Removed the use of deepcopy in all workchains, which can lead to bugs or unwanted duplication of nodes [#118]

Backwards incompatible changes

  • Command line interface has been migrated to use click and are located in aiida.cli [#81]
  • PhBaseWorkChain: input parent_calc was renamed to parent_folder [#87]

Calculations

  • PwCalculation: bands are now parsed by default making use of the new retrieve_temporary_file_list concept in aiida-core [#36]
  • PwCalculation: new option for settings to parse the atomic occupations [#55]
  • PwCalculation: add parsing of the electronic and ionic dipole if lelfield is used [#105]

Parsers

  • Pw2wannier90Parser: added the parser for the Pw2wannier90Calculation class [#38]

Workflows

  • PwBaseWorkChain: added output_band as optional output node [#29]
  • PwBaseWorkChain: added output_array as optional output node [#97]
  • PwBaseWorkChain: implemented automatic parallelization [#39]
  • PhBaseWorkChain: new optional input only_initialization to run an initialization calculation [#101]
  • PwRelaxWorkChain: new optional input kpoints_force_parity for generation of kpoint mesh [#61]
  • PwRelaxWorkChain: new optional input max_meta_convergence_iterations to limit the number of volume convergence steps [#66]
  • PwBandsWorkChain: make relaxing of structure optional [#46]

Bug fixes

  • PwRelaxWorkChain: fixed bug when both clean_workdir and final_scf were enabled [#59]
  • PwRelaxWorkChain: properly unwrap the value of the relaxation_scheme input in the parameter input node of PwCalculation [#119]
  • PwBaseWorkChain: correctly set do_break for the ErrorHandlerReport of certain error handlers [#113]

v1.0.1:

Minor patch release with some small bug fixes

Minor bug fixes

  • Fix entry point for the ForceconstantsData class [#22]
  • Fix entry point for the PwimmigrantCalculation class [#24]

v1.0.0:

First official release of aiida-quantumespresso, the official plugin for Quantum ESPRESSO to the AiiDA platform. The following calculations, data classes, parsers and workflows are provided:

Calculations

  • CpCalculation: calculation plugin for cp.x
  • DosCalculation: calculation plugin for dos.x
  • MatdynCalculation: calculation plugin for matdyn.x
  • NebCalculation: calculation plugin for neb.x
  • PhCalculation: calculation plugin for ph.x
  • PpCalculation: calculation plugin for pp.x
  • ProjwcCalculation: calculation plugin for projwfc.x
  • PwCalculation: calculation plugin for pw.x
  • PwimmigrantCalculation: to import an already completed pw.x into AiiDA
  • Q2rCalculation: calculation plugin for q2r.x

Data

  • ForceconstantsData: data class for force constants produced by q2r.x

Parsers

  • CpParser: parser for the cp.x calculation
  • DosParser: parser for the dos.x calculation
  • MatdynParser: parser for the matdyn.x calculation
  • NebParser: parser for the neb.x calculation
  • PhParser: parser for the ph.x calculation
  • ProjwfcParser: parser for the projwfc.x calculation
  • PwParser: parser for the pw.x calculation
  • Q2rParser: parser for the q2r.x calculation

Workflows

  • PhBaseWorkChain: workflow to run a PhCalculation to completion
  • PwBaseWorkChain: workflow to run a PhCalculation to completion
  • PwRelaxWorkChain: workflow to run a PhCalculation to completion
  • PwBandsWorkChain: workflow to run a PhCalculation to completion
  • PwBandStructureWorkChain: workflow to run a PhCalculation to completion