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votca / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
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add qmmm options #724

Closed rubengerritsen closed 3 years ago

rubengerritsen commented 3 years ago

These are the same extra options as in the previous PR but now based on the options_refactor branch.

rubengerritsen commented 3 years ago

In the necessary evil commit, we need to keep the string of the segments around until we are in the WriteJobFile function, because we don't have access to the number of segments yet in the parse options function.

JensWehner commented 3 years ago

@votca-bot format