Skip to content

Upgrade for aiida-core==1.0.0b5
Compare
Choose a tag to compare
@chrisjsewell chrisjsewell released this 18 Jul 14:59
· 95 commits to develop since this release
v0.9.0b5
462b7da

Change log:

  • Reformatted crystal17.main and crystal17.basic to use run program directly from crystal executable (rather than the runcry script)
    • added restart functionality to CryMainCalculation (via a fort.9 in a remote folder)
    • added checks and error codes for PbsPro messages to _scheduler_stderr.txt (e.g. walltime limit reached)
    • allow SHRINK IS input to be a list ([IS1, IS2, IS3])
    • added output of TrajectoryData of optimisation steps for CryMainCalculation
  • Wrote internal stdout parser for crystal17.main
    • This builds and improves on the original ejplugins implementation: making the parsing flow more easy to understand, adding additional data parsing (some taken from tilde), and restructuring the output json
  • added CryMainBaseWorkChain (a replica of PwBaseWorkChain from aiida-quanumespresso)
  • Added crystal17.doss and crystal.fermi calculations, and CryPropertiesWorkChain
    • also added add band gap calcfunction
  • Improved crystal17.sym3d
  • Standardised GULP potentials and rewrote PotentialData
    • all potentials now share the a common jsonschema
    • the full potential file is created and stored in the repository
    • refactored reaxff read/write
    • added fitting data input
  • Added GulpFittingCalculation
  • Added some helpful methods for manipulating StructureData
  • Rewrote immigration functions (to use aiida-core v1 mechanics)
  • Restructure tests into central location and added many more
  • Updates Documentation and removed graph.py (now in aiida-core)
Assets 2
Loading