ASE enhance

[marian-code]

Add the ability to export energy, forces and virials to ASE atoms. It is implemented as SinglePointCalculator calculator which was designed to only remember results not to do any computations.

Now these methods can be used on exported Atoms object

Atoms.get_potential_energy()
Atoms.get_forces()
Atoms.get_stress()

The try except block in System.to_ase_structure method has been removed as it only catches the import error and the re-raises it and thus it provides no additional security.

[amcadmus]

'energies', 'forces' and 'virials' are keys supposed to appear in LabeledSystem rather than System. Please check LabeledSystem::sub_system at

dpdata/dpdata/system.py

Line 1342 in 931c606

def sub_system(self, f_idx) :

I would suggest implementing a to_ase_structure method in LabeledSystem

[marian-code]

'energies', 'forces' and 'virials' are keys supposed to appear in LabeledSystem rather than System. Please check LabeledSystem::sub_system at

dpdata/dpdata/system.py

Line 1342 in 931c606

def sub_system(self, f_idx) :

I would suggest implementing a to_ase_structure method in LabeledSystem

I did not notice that at first, but your suggestion makes sense and is in line with class hierarchy logic. I have reimplemented to_ase_structure in LabeledSystem so it overrides the implementation in System that way unlabeled structures can still be exported from System and labeled ones are exported by overriding method in LabeledSystem

[codecov-io]

Codecov Report

Merging #121 (79bc35b) into devel (1fc5d3e) will decrease coverage by 0.26%.
The diff coverage is 25.00%.

@@            Coverage Diff             @@
##            devel     #121      +/-   ##
==========================================
- Coverage   84.98%   84.71%   -0.27%     
==========================================
  Files          28       28              
  Lines        3256     3272      +16     
==========================================
+ Hits         2767     2772       +5     
- Misses        489      500      +11     

Impacted Files	Coverage Δ
dpdata/system.py	79.61% <25.00%> (-0.95%)	⬇️

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