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Feature request: Save to VASP 5.x POSCAR file format

Open polariton opened this issue 7 years ago • 2 comments

A small, but very useful feature for VASP users. Please, add support for saving the atomic coordinates and basis vectors in the POSCAR file. Reading is already supported, so writing should be easy to implement. An option to choose between cartesian and fractional coordinates on saving would be nice. Many thanks in advance!

polariton avatar Jan 30 '18 12:01 polariton

While better support for VASP would be great, I believe you can save POSCAR. Just choose "Save" and name the file "POSCAR"

ghutchis avatar Feb 09 '18 21:02 ghutchis

Thanks for your reply. The latest version of Avogadro (1.2n) does not save the changes in a POSCAR format, it just opens the file. It can save the changes only if you choose some other formats like CML or XYZ. Also, if I use "Save As...", the save dialog does not offer me to choose the POSCAR file type in the combo box, so Avogadro cannot convert the opened file to this format. In Vesta they introduced *.vasp extension for it.

polariton avatar Feb 09 '18 22:02 polariton