Qcop CLI for comverting xyz file to printed out array of arrays in bohr

coltonbh / qcop

A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.

MIT License

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Qcop CLI for comverting xyz file to printed out array of arrays in bohr #16

Open coltonbh opened 8 months ago

coltonbh commented 8 months ago

qcop bohr file.xyz

symbols = [...]
geometry = [[...]]

For quick conversion of xyz files to copy and paste into input.toml files.