Auto test: to do list - deepmodeling/dpgen GitHub Wiki

For the implementation, one should do :

  1. Clearly know the input/output of the function/class. How to handle exceptions.
  2. Finish coding
  3. Provide Unittest
  4. Provide Document: what does the user provide in each section of the parameter file (json format)

common.py

  • make_*
  • run_*
  • post_*

Property

  • EOS
  • Elastic
  • Vacancy
  • Interstitial
  • Surface

Task:

  • VASP
  • DEEPMD_LMP
  • MEAM_LMP

Specific functions:

  1. Property.make_confs : Make configurations needed to compute the property. The tasks directory will be named as path_to_work/task.xxxxxx IMPORTANT: handel the case when the directory exists.
  2. Property.cmpt : Compute the property.
  3. Task.make_input_file(Property.task_type): Prepare input files for a computational task. For example, the VASP prepares INCAR. LAMMPS (including DeePMD, MEAM...) prepares in.lammps. The parameter of this task will be stored in 'output_dir/task.json'