pycdt
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mbkumar
``` >python setup.py install >error in pycdt setup command: 'install_requires' must be a string or list of strings containing valid project/version requirement specifiers; Expected end or semicolon (after version specifier)...
Found this issue where the directories generated for interstitials begin with 'Int_' but pycdt looks for matches that begin with 'inter_'. Updated the 3 instances where this happens and that...
Confirm that defects being used have the same metadata as that of the Materials Project. If a different U parameter is used or if a different set of pseudopotentials is...
These corrections are not in pymatgen right now - only in PyCDT. They should be documented better and possibly merged to pymatgen.
make use of additional interstitial features. Several exist within pymatgen.analysis.defects.generators right now. Would not be hard to add them to the pycdt command line script.
Add capabilities for setting up and running follow up calculations (larger supercells or perturbations) based on metadata that exists locally. This can make use of pymatgen / atomate / emmet...
With version 2.0, indices included in folder naming from ChargedDefectStructures is not consistent with the sublattice site anymore. A fix for this can make use of the PointDefectComparator in pymatgen...