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CHANGELOG.md

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Changelog

1.2.0

Changes

  • Adapted the new Group system implemented in aiida_core >=1.2.0 for pseudopotential families, the change is backward incompatible.

  • Unified families for UspData and OTFGData to a single OTFGGroup. Two types of pseudopotentials can be mixed up in a single group. Mixing UpfData is not supported through this API yet, but can be added manually.

  • Added command verdi data castep-otfg migrate to migrate the old families. This command MUST BE RUN ONCE after the upgrade, otherwise pseudopotential family matching will NOT WORK. NOTE: old groups will not be deleted using this command for now.

  • Allow move the old task specific calculations inside CastepCalculation - it can now accept additional kpoints list/mesh for specific tasks. Entry points are removed for the task specific calculation as well. Note: all kpoint meshes defined will be used as Monkhorst-Pack grids by CASTEP, which are not always Gamma-centred.

  • CASTEP will skip geometry optimisation if it found there is nothing to optimise. Now the plugin will detect this and add the initial structure as the output as the structure is indeed optimised in full.

  • added bypass option in relax_mode for CastepRelaxWorkChain for skipping any higher level control. This is primarily to make the project work with aiida-common-workflows.

  • Make kpoints_spacing input for CastepBaseWorkChain respect the pbc information of the input structure. Previously it was assumed that all input structures are periodic. Now this information will be used for setting the kpoint grid. Directions that are non-periodic will not have the span along it. This means that a Gamma-point only calculation will be performed, if all three directions are non-periodic and the spacing input is ignored.

Bugfix

  • No longer using Node instant as default for workchains.

  • Fix a bug where the forces are not resorted. CASTEP will internally sort the atoms, the plugin reorders the atoms such that the output structure have the same atoms order as the input structure. However, the same is not applied to the forces and velocities previously. Calculations where the input structure not having species grouped and sorted in the ascending atomic number had forces in the wrong order.

1.1.0

  • added supports for AiiDA >= 1.2

1.0.0

  • Plugin migrated to work with aiida-core==1.0.0.
  • Bug fix for helper functions
  • Updated the Jupyter notebook examples
  • Updated the documentation
  • Workflows BaseCastepWorkChain and CastepRelaxWorkChain added to the plugin
  • Dependencies updated to comply with aiida-core==1.0.0
  • Use AiiDA's dryrun ability for submit test and dry castep runs

1.0.0b1

  • Compatible with AiiDA 1.0.0b3, support for AiiDA 0.x is dropped
  • Added CastepBaseWorkChain as the starting point for more complex workflows
  • Compatible with python3, python2 support continue but the use is not encouraged.
  • Changes in the support method/function such as get_castep_input_summary and create_restart required in the design change in aiida 1.0. These functions can be access at CalcJobNode.tools, CastepCalculation, or imported into the scope directly.
  • Changes in the way errors are handled. Exits codes will be set for CastepCalculation to inform calculation failure.

0.3.2

  • Added code to mock CASTEP executable for testing
  • Added the AiiDA classifier for the package
  • Fixed a bug when generating help information
  • Fixed listfile command for the helper
  • Enhanced the uspdata module to allow manualy set the element of the potential
  • Added the ELF and formatted ELF files to the default retrieve list

0.3.1

  • Fixed a bug where offset of kpoints grid is ignored
  • Fixed a bug where OTFG family upload is not handled correctly.
  • Added routine to check the existence of remote check file in submit_test
  • Updated the default file retrieve list and task specific retrieve list.
  • Documentation improvements
  • rename get_castep_inputs to get_castep_input_summary. This method returns a dictionary of a summary of the run.
  • added method update_parameters to CastepCalculation for easy manipulation of the input parameters.
  • Fixed a inconsistency due to kpoint index being ignored when parsing .bands file. (parser version 0.2.4)
  • Various documentation improvements

0.3.0

  • Added Pot1dCalculation.
  • Added CastepTSCalculation
  • Added ability to do a local dryrun test in submit_test.
  • Fixed a problem when generating help info in CASTEP 18.1 where only a partial list is printed by CASTEP using the -all flag.
  • Various bug fixes.
  • Released to PyPI.

0.2.1

  • Added __version__ to calculations.castep and parsers.castep.
  • Version numbers should be consistent across parsers and calculations for caching to work.
  • Fixed the package aiida_castep.__version__ to 0.2.1.
  • Changes in handling the output structure. Now assigning label of the input structure to the output structure.

0.2.0

Policy of setting calculation state has now changed. A FINISHED state will be set given the excution was terminated safetly and without error, even if the underlying task is not finished. For example, a geometry optimisation will be set to FINISHED even if it did not reached convergence, given that it was exited cleanly by reaching geom_max_iter or time limit (but not the stop key in param file). The primiary drive of this is to allow unconverged but cleanly finished calculations to be used as cached calculation.