Closed ipcamit closed 10 months ago
Pushing new changes as per suggestions:
On new dataset initialization:
Now Dataset
object supports three classmethods
, from_colabfit
, from_path
, and from_ase
, to initialize the dataset. Similarly, it has three additional methods called add_from_colabfit
, add_from_path
, and add_from_ase
, to extend the datasets from these sources.
The main difference between *from_path
and *from_ase
is that ASE function can also accept list of ase.Atoms
object to initialize the dataset. Another major difference is that while ase accepts Voigt notation in stress, it usually expects the xyz file to have full 9-member matrix. Therefore we have two functions, from_path
, and from_ase
, where from_ase
will always stick to ase.io.read
function.
Summary
Include a summary of major changes in bullet points:
Additional dependencies introduced (if any)