qcf_neb.nextchain handles the first NEB step instead of qcf_neb.prepare #159
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neb.CalcInternalStepcalculates eigenvalues of the Hessian to take the very first step of NEB throughqcf_neb.prepare. When an NEB chain consists of many images of big molecules, the eigenvalue calculation requires significant amount of CPUs and memory. This can be a problem when a couple of hundred NEB services are running concurrently in a QCFractal server. This is solved by passing the first step procedure toqcf_neb.nextchainas it is already handled by workers.Scipy was added into
setup.pyas well.