Issues

• improve controlling mock via MOCK_CODE_BASE

  testing
  zhubonan/aiida-castep#22 · Filter by author zhubonan opened on Jun 1, 2022
  

• Catch cases where CASTEP recovers from LAPACK error

  zhubonan/aiida-castep#19 · Filter by author zhubonan opened on May 13, 2022
  

• pasing metadata.options to CastepBaseWorkChain for CastepCalculation

  zhubonan/aiida-castep#17 · Filter by author zhubonan opened on Mar 12, 2022
  

• Inherit from BaseRestartWorkflow in AiiDA core

  zhubonan/aiida-castep#13 · Filter by author zhubonan opened on Oct 26, 2021
  1

  

• Issue when importing GroupTypeString

  zhubonan/aiida-castep#12 · Filter by author giovannipizzi opened on Jun 11, 2021
  1

• decide what to do for the options input port for CastepBaseWorkChain

  zhubonan/aiida-castep#11 · Filter by author zhubonan opened on May 21, 2021

• Multiple efermi energy

  zhubonan/aiida-castep#10 · Filter by author zhubonan opened on Dec 3, 2020

• Add WorkChain tutorial

  zhubonan/aiida-castep#9 · Filter by author zhubonan opened on Aug 3, 2020

• Let pseudopotential families support mixing OTFG, usp and upf

  zhubonan/aiida-castep#8 · Filter by author zhubonan opened on May 7, 2020
  2

• More robust raw parser to support iprint > 1

  zhubonan/aiida-castep#7 · Filter by author zhubonan opened on May 7, 2020

• parse structure with kindnames

  zhubonan/aiida-castep#6 · Filter by author zhubonan opened on May 7, 2020

• Write WorkChain tests

  zhubonan/aiida-castep#5 · Filter by author zhubonan opened on May 7, 2020

• Add utility tool for investigating relaxation

  zhubonan/aiida-castep#3 · Filter by author zhubonan opened on May 7, 2020

• Update the return codes

  zhubonan/aiida-castep#1 · Filter by author zhubonan opened on May 7, 2020