xtb Compute for the fragmented ligand set.#146

Merged

jthorton merged 4 commits intomasterfrom xtb_fragments

Oct 14, 2020

+106-1

Commits on Oct 12, 2020

Add compute for the xtb gfn1-2 and ff methods.
jthorton
committed
update the README with the extra compute details.
jthorton
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expand compute validation checking to hit any files like "compute*.json"
jthorton
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use basename on the full file path.
jthorton
committed