Auto test: to do list

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

Interaction:

• 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. Interaction.make_input_file(Property.task_type): Prepare input files for a computational task using this interaction. For example, the VASP interaction prepares INCAR. LAMMPS interaction (including DeePMD, MEAM...) prepares in.lammps. The parameter of this interaction will be stored in 'output_dir/interaction.json'