Added own scripts: getPOTCAR.sh, plotHOMA_withPBC.py and xyz2POSCAR.py#15
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JakobSchramm wants to merge 3 commits intoTonner-Zech-Group:mainfrom
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Added own scripts: getPOTCAR.sh, plotHOMA_withPBC.py and xyz2POSCAR.py#15JakobSchramm wants to merge 3 commits intoTonner-Zech-Group:mainfrom
JakobSchramm wants to merge 3 commits intoTonner-Zech-Group:mainfrom
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getPOTCAR.sh - Generate POTCAR with same order of elements as specified in POSCAR.
plotHOMA_withPBC.py - Calculate and plot HOMA from coordinates, including pbc.
xyz2POSCAR.py - Insert molecule from .xyz file into a cell from a POSCAR.