Description of work
Recent problems with the ASE converter have increased the importance of having a working VASP converter. This PR updates the VASP converter to make if work for several possible formats of XDATCAR, including those with variable unit cell size.
It is still impossible to work with an XDATCAR which does not define the atom types, but a comment has been added to the docstring to explain this to the user and suggest a solution.
closes #592
Fixes
VASP.py has been modified.
XDATCARFileConfigurator.py has been largely re-written.
To test
All tests must pass.
Please try out the VASP converter on a few XDATCAR files, if possible.
Description of work Recent problems with the ASE converter have increased the importance of having a working VASP converter. This PR updates the VASP converter to make if work for several possible formats of XDATCAR, including those with variable unit cell size.
It is still impossible to work with an XDATCAR which does not define the atom types, but a comment has been added to the docstring to explain this to the user and suggest a solution.
closes #592
Fixes
To test All tests must pass. Please try out the VASP converter on a few XDATCAR files, if possible.